5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid

C12H9N3O4S — CID 60910898

IUPAC5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2[nH]ncc2C(=O)O)c1
InChIInChI=1S/C12H9N3O4S/c1-2-8-4-3-5-9(6-8)15-20(18,19)11-10(12(16)17)7-13-14-11/h1,3-7,15H,(H,13,14)(H,16,17)
InChIKeyHHZSMUPYGGJFGO-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.89
Rot. Bonds4

About 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 60910898) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID60910898
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2[nH]ncc2C(=O)O)c1
InChIInChI=1S/C12H9N3O4S/c1-2-8-4-3-5-9(6-8)15-20(18,19)11-10(12(16)17)7-13-14-11/h1,3-7,15H,(H,13,14)(H,16,17)
InChIKeyHHZSMUPYGGJFGO-UHFFFAOYSA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 54934258
5-(1H-indazol-5-ylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 60912281
5-[(4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 54934211
5-[(4-fluoro-3-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 62811098
5-(thiophen-3-ylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 66351046
5-[(3,5-dichloro-4-fluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 107571644
N-(3-chlorophenyl)-5-(phenylsulfamoyl)-1H-pyrazole-4-carboxamide
CID 53115439
5-[(2,3-difluorophenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 61075738
5-[(3-fluoro-5-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 79054686
4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804129
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
5-(1,2-oxazol-3-ylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 62904001

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 60910898) is 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is C#Cc1cccc(NS(=O)(=O)c2[nH]ncc2C(=O)O)c1.
What is the InChIKey of 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is HHZSMUPYGGJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-2-8-4-3-5-9(6-8)15-20(18,19)11-10(12(16)17)7-13-14-11/h1,3-7,15H,(H,13,14)(H,16,17).
What are the key properties of 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethynylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60910898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).