3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid

C12H10N4O4S — CID 79184901

IUPAC3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESN#CCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C12H10N4O4S/c13-6-5-8-1-3-9(4-2-8)21(19,20)16-11-7-10(12(17)18)14-15-11/h1-4,7H,5H2,(H,17,18)(H2,14,15,16)
InChIKeyMHKTZUDIPLDSQH-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.97
Rot. Bonds5

About 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid

3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 79184901) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID79184901
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESN#CCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C12H10N4O4S/c13-6-5-8-1-3-9(4-2-8)21(19,20)16-11-7-10(12(17)18)14-15-11/h1-4,7H,5H2,(H,17,18)(H2,14,15,16)
InChIKeyMHKTZUDIPLDSQH-UHFFFAOYSA-N
XLogP0.97
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 ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-propan-2-ylphenyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64527885
3-[(3,5-dichlorophenyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64527691
3-[(3-bromophenyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64527883
4-(cyanomethyl)-N-(4-methyl-2-pyridinyl)benzenesulfonamide
CID 79185274
3-(methanesulfonamido)-1H-pyrazole-5-carboxylic acid
CID 64527301
3-[(2,6-difluorophenyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64526713
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
4-[(5-propyl-1H-pyrazol-3-yl)sulfamoyl]benzoic acid
CID 104617482
3-[(5-methylthiophen-2-yl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
CID 64528858
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
3-[(4-fluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
CID 19624681
N-(4-bromo-2-methylphenyl)-4-(cyanomethyl)benzenesulfonamide
CID 79186001

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid (CID 79184901) is 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid is N#CCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MHKTZUDIPLDSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c13-6-5-8-1-3-9(4-2-8)21(19,20)16-11-7-10(12(17)18)14-15-11/h1-4,7H,5H2,(H,17,18)(H2,14,15,16).
What are the key properties of 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid?
3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 306.30 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenyl]sulfonylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 79184901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).