5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid

C12H14N4O4S — CID 81394759

IUPAC5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)N[C@@H](C)c1ccncc1
InChIInChI=1S/C12H14N4O4S/c1-7(9-3-5-13-6-4-9)16-21(19,20)11-8(2)14-15-10(11)12(17)18/h3-7,16H,1-2H3,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyOIRQZFUKESHPIQ-ZETCQYMHSA-N
MW310.33 g/mol
LogP0.85
Rot. Bonds5

About 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid

5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 81394759) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid
PubChem CID81394759
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)N[C@@H](C)c1ccncc1
InChIInChI=1S/C12H14N4O4S/c1-7(9-3-5-13-6-4-9)16-21(19,20)11-8(2)14-15-10(11)12(17)18/h3-7,16H,1-2H3,(H,14,15)(H,17,18)/t7-/m0/s1
InChIKeyOIRQZFUKESHPIQ-ZETCQYMHSA-N
XLogP0.85
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64630000
5-[[(1R)-1-pyridin-4-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81404136
3,5-dimethyl-N-(1-pyridin-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 43397195
5-methyl-4-[(3-methyl-4-pyridinyl)methylsulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 114698510
3,5-dimethyl-N-(1-pyridin-4-ylethyl)-1,2-oxazole-4-sulfonamide
CID 45366402
3-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 51681297
2,4-dichloro-5-(1-pyridin-4-ylethylsulfamoyl)benzoic acid
CID 45412910
3,5-dimethyl-N-(1-thiophen-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 62844265
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 106185722
4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 106168698
2-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81405988
4-[(2-bromo-5-fluorophenyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 107624884

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid (CID 81394759) is 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)N[C@@H](C)c1ccncc1.
What is the InChIKey of 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is OIRQZFUKESHPIQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-7(9-3-5-13-6-4-9)16-21(19,20)11-8(2)14-15-10(11)12(17)18/h3-7,16H,1-2H3,(H,14,15)(H,17,18)/t7-/m0/s1.
What are the key properties of 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid?
5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 81394759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).