3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid

C17H21N3O5S — CID 120529440

IUPAC3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cnn1CC(C)C
InChIInChI=1S/C17H21N3O5S/c1-10(2)9-20-11(3)15(8-18-20)16(21)19-13-5-12(17(22)23)6-14(7-13)26(4,24)25/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyWLGFOTIURWABFL-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.20
Rot. Bonds6

About 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid

3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 120529440) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID120529440
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cnn1CC(C)C
InChIInChI=1S/C17H21N3O5S/c1-10(2)9-20-11(3)15(8-18-20)16(21)19-13-5-12(17(22)23)6-14(7-13)26(4,24)25/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyWLGFOTIURWABFL-UHFFFAOYSA-N
XLogP2.20
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
CID 120529439
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-ethyl-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120532558
3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 138044154
5-methyl-1-(2-methylpropyl)-N-(4-phenyl-3-pyridinyl)pyrazole-4-carboxamide
CID 122143589
2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043
1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120512739

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid (CID 120529440) is 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid is Cc1c(C(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cnn1CC(C)C.
What is the InChIKey of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is WLGFOTIURWABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10(2)9-20-11(3)15(8-18-20)16(21)19-13-5-12(17(22)23)6-14(7-13)26(4,24)25/h5-8,10H,9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid?
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 379.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 120529440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).