5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid

C9H15N3O6S2 — CID 64630000

IUPAC5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H15N3O6S2/c1-5(4-19(3,15)16)12-20(17,18)8-6(2)10-11-7(8)9(13)14/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyKMTKDDNAKXWXML-UHFFFAOYSA-N
MW325.37 g/mol
LogP-0.87
Rot. Bonds6

About 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid

5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 64630000) has the molecular formula C9H15N3O6S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
PubChem CID64630000
Molecular FormulaC9H15N3O6S2
Molecular Weight325.37 g/mol
Exact Mass325.04
IUPAC Name5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C9H15N3O6S2/c1-5(4-19(3,15)16)12-20(17,18)8-6(2)10-11-7(8)9(13)14/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14)
InChIKeyKMTKDDNAKXWXML-UHFFFAOYSA-N
XLogP-0.87
TPSA146.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-(pent-1-yn-3-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 106224085
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81435479
5-methyl-4-[[(1S)-1-pyridin-4-ylethyl]sulfamoyl]-1H-pyrazole-3-carboxylic acid
CID 81394759
N-[(2R)-1-hydroxypropan-2-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 79027745
4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 106168698
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 106185722
4-(2-ethylhexylsulfamoyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 107819918
N-heptan-2-yl-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387069
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
5-methyl-N-(2-methylbutyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387504
N-(1-methylsulfonylpropan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693096
3-amino-5-methyl-N-(1-methylsulfonylpropan-2-yl)-1H-pyrazole-4-carboxamide
CID 64643635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid (CID 64630000) is 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NC(C)CS(C)(=O)=O.
What is the InChIKey of 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is KMTKDDNAKXWXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O6S2/c1-5(4-19(3,15)16)12-20(17,18)8-6(2)10-11-7(8)9(13)14/h5,12H,4H2,1-3H3,(H,10,11)(H,13,14).
What are the key properties of 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid?
5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of -0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 64630000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).