3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid

C15H17N3O5S — CID 119257653

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H17N3O5S/c1-9-4-10(2)18(17-9)8-14(19)16-12-5-11(15(20)21)6-13(7-12)24(3,22)23/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyRKJHYMRHZMRCKO-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.24
Rot. Bonds5

About 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid (PubChem CID 119257653) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
PubChem CID119257653
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C15H17N3O5S/c1-9-4-10(2)18(17-9)8-14(19)16-12-5-11(15(20)21)6-13(7-12)24(3,22)23/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyRKJHYMRHZMRCKO-UHFFFAOYSA-N
XLogP1.24
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 81369984
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 43431779
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-methylsulfonylbenzohydrazide
CID 4792234
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525778
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid (CID 119257653) is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid is Cc1cc(C)n(CC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
The InChIKey is RKJHYMRHZMRCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-9-4-10(2)18(17-9)8-14(19)16-12-5-11(15(20)21)6-13(7-12)24(3,22)23/h4-7H,8H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid?
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).