3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid

C15H17N3O5S — CID 119257679

IUPAC3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
SMILESCC(C)c1cc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C15H17N3O5S/c1-8(2)12-7-13(18-17-12)14(19)16-10-4-9(15(20)21)5-11(6-10)24(3,22)23/h4-8H,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQEIAOCBVPNEDGT-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.89
Rot. Bonds5

About 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid

3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 119257679) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
PubChem CID119257679
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
SMILESCC(C)c1cc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n[nH]1
InChIInChI=1S/C15H17N3O5S/c1-8(2)12-7-13(18-17-12)14(19)16-10-4-9(15(20)21)5-11(6-10)24(3,22)23/h4-8H,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyQEIAOCBVPNEDGT-UHFFFAOYSA-N
XLogP1.89
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]-5-methylsulfonylbenzoic acid
CID 119257780
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
N-[4-(cyclopropylsulfamoyl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 51090844
3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119214201
N-(3-chlorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47244989
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 120529440
3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 138044154
5-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 108793532
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
N-(1-anilino-1-oxopropan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56787958
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
CID 120529439

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid (CID 119257679) is 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid is CC(C)c1cc(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n[nH]1.
What is the InChIKey of 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is QEIAOCBVPNEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-8(2)12-7-13(18-17-12)14(19)16-10-4-9(15(20)21)5-11(6-10)24(3,22)23/h4-8H,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid?
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 119257679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).