Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67748
Common Name:	PYRAZOLATE
Systematic Name:	[4-(2,4-dichlorobenzoyl)-2,5-dimethyl-pyrazol-3-yl] 4-methylbenzenesulfonate
RefMet Name:	Pyrazolate
Synonyms:	Pyrazolynate; Pyrazolynate [ISO]; SW-751; BRN 0860937 [PubChem Synonyms]
Exact Mass:	438.0208 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H16Cl2N2O4S
InChIKey:	ASRAWSBMDXVNLX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoyl derivatives
ClassyFire direct parent:	Benzoylpyrazoles
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)S(=O)(=O)Oc1c(c(C)nn1C)C(=O)c1ccc(cc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42619
CHEBI ID:	8657
KEGG ID:	C11123
Plant Metabolite Hub(Pmhub):	MS000001747

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	5
van der Waals Molecular volume:	349.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.26 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	5.42
Molar Refractivity:	106.88
Fraction sp3 Carbons:	0.16
sp3 Carbons:	3

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.