3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid

C12H12FN3O4S — CID 138044503

IUPAC3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)n(C)n2)c1F
InChIInChI=1S/C12H12FN3O4S/c1-7-4-3-5-9(11(7)13)21(19,20)15-10-6-8(12(17)18)16(2)14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeySNNAKYKJGBCSMB-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.37
Rot. Bonds4

About 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid

3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 138044503) has the molecular formula C12H12FN3O4S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid
PubChem CID138044503
Molecular FormulaC12H12FN3O4S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Name3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)n(C)n2)c1F
InChIInChI=1S/C12H12FN3O4S/c1-7-4-3-5-9(11(7)13)21(19,20)15-10-6-8(12(17)18)16(2)14-10/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeySNNAKYKJGBCSMB-UHFFFAOYSA-N
XLogP1.37
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid (CID 138044503) is 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)n(C)n2)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is SNNAKYKJGBCSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4S/c1-7-4-3-5-9(11(7)13)21(19,20)15-10-6-8(12(17)18)16(2)14-10/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid?
3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 313.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methylphenyl)sulfonylamino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 138044503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).