[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid

C16H14ClN3O4S2 — CID 137462338

IUPAC[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CS(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O4S2/c17-12-3-1-11(2-4-12)16-9-13(10-25(21)22)19-20(16)14-5-7-15(8-6-14)26(18,23)24/h1-9H,10H2,(H,21,22)(H2,18,23,24)
InChIKeyUENKSSZJIDJMEO-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.56
Rot. Bonds5

About [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid

[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid (PubChem CID 137462338) has the molecular formula C16H14ClN3O4S2 and a molecular weight of 411.89 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid
PubChem CID137462338
Molecular FormulaC16H14ClN3O4S2
Molecular Weight411.89 g/mol
Exact Mass411.01
IUPAC Name[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(CS(=O)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O4S2/c17-12-3-1-11(2-4-12)16-9-13(10-25(21)22)19-20(16)14-5-7-15(8-6-14)26(18,23)24/h1-9H,10H2,(H,21,22)(H2,18,23,24)
InChIKeyUENKSSZJIDJMEO-UHFFFAOYSA-N
XLogP2.56
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]-N-methylacetamide
CID 139817998
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
4-[1-(4-chlorophenyl)-3-(cyclopentanecarbonyl)pyrazol-5-yl]benzenesulfonamide
CID 162668569
4-[5-(3,5-dichloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315586
4-[5-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazol-1-yl]benzenesulfonamide;ethane
CID 142913120
N-tert-butyl-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315560
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
4-[5-(2-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
CID 67760171
5-(4-chlorophenyl)-N-pyrrolidin-1-yl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 139726206
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
4-[1-(4-chlorophenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]benzenesulfonamide
CID 162668414

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid?
The IUPAC name of [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid (CID 137462338) is [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid?
The canonical SMILES for [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid is NS(=O)(=O)c1ccc(-n2nc(CS(=O)O)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid?
The InChIKey is UENKSSZJIDJMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S2/c17-12-3-1-11(2-4-12)16-9-13(10-25(21)22)19-20(16)14-5-7-15(8-6-14)26(18,23)24/h1-9H,10H2,(H,21,22)(H2,18,23,24).
What are the key properties of [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid?
[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid has a molecular weight of 411.89 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid is sourced from PubChem (CID 137462338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).