3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid

C17H21N3O5S — CID 119257722

IUPAC3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O5S/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-13-6-12(17(22)23)7-14(8-13)26(5,24)25/h6-9H,1-5H3,(H,18,21)(H,22,23)
InChIKeyDUZCROILENRHTP-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.88
Rot. Bonds5

About 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid

3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid (PubChem CID 119257722) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
PubChem CID119257722
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H21N3O5S/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-13-6-12(17(22)23)7-14(8-13)26(5,24)25/h6-9H,1-5H3,(H,18,21)(H,22,23)
InChIKeyDUZCROILENRHTP-UHFFFAOYSA-N
XLogP1.88
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
3-methylsulfonyl-5-[2-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 138044154
(2S)-N-(5-propan-2-yl-1H-pyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94866482
(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95777399
(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97185030
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-5-methylsulfonylbenzoic acid
CID 120529440
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
3-methylsulfonyl-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119257679
N-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 127595040
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
N-[5-methyl-6-(2-methylpiperidin-1-yl)-3-pyridinyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 75451444
(2S)-N-(2,4-difluoro-6-phenylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97065122

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid (CID 119257722) is 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid is Cc1nn(C)c(C)c1C(C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid?
The InChIKey is DUZCROILENRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-9(15-10(2)19-20(4)11(15)3)16(21)18-13-6-12(17(22)23)7-14(8-13)26(5,24)25/h6-9H,1-5H3,(H,18,21)(H,22,23).
What are the key properties of 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid?
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 119257722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).