5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

C12H10N4O4S — CID 60917739

IUPAC5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(CNS(=O)(=O)c2[nH]ncc2C(=O)O)cc1
InChIInChI=1S/C12H10N4O4S/c13-5-8-1-3-9(4-2-8)6-15-21(19,20)11-10(12(17)18)7-14-16-11/h1-4,7,15H,6H2,(H,14,16)(H,17,18)
InChIKeyZJWVPRLVOZHPGQ-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.46
Rot. Bonds5

About 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 60917739) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID60917739
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(CNS(=O)(=O)c2[nH]ncc2C(=O)O)cc1
InChIInChI=1S/C12H10N4O4S/c13-5-8-1-3-9(4-2-8)6-15-21(19,20)11-10(12(17)18)7-14-16-11/h1-4,7,15H,6H2,(H,14,16)(H,17,18)
InChIKeyZJWVPRLVOZHPGQ-UHFFFAOYSA-N
XLogP0.46
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-hydroxyphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 114331344
5-(3-cyanopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 62665860
5-[(3-methoxyphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 60911407
5-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 54885257
ethyl 5-[(4-methylphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 171146060
5-[(1-methylpyrrol-2-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 106415108
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
N-[(4-cyanophenyl)methyl]-2-hydrazinylpyrimidine-5-sulfonamide
CID 62269124
5-(3-aminopropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 62274009
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 65105351
N-[(4-cyanophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79578689
5-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 115454212

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 60917739) is 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is N#Cc1ccc(CNS(=O)(=O)c2[nH]ncc2C(=O)O)cc1.
What is the InChIKey of 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is ZJWVPRLVOZHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c13-5-8-1-3-9(4-2-8)6-15-21(19,20)11-10(12(17)18)7-14-16-11/h1-4,7,15H,6H2,(H,14,16)(H,17,18).
What are the key properties of 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60917739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).