2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid

C13H13N3O3 — CID 79139697

IUPAC2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
SMILESCc1cc(NC(=O)Cc2ccn[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-6-9(2-3-11(8)13(18)19)15-12(17)7-10-4-5-14-16-10/h2-6H,7H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOPZAFUJQHLGJOD-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.60
Rot. Bonds4

About 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid

2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid (PubChem CID 79139697) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
PubChem CID79139697
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
SMILESCc1cc(NC(=O)Cc2ccn[nH]2)ccc1C(=O)O
InChIInChI=1S/C13H13N3O3/c1-8-6-9(2-3-11(8)13(18)19)15-12(17)7-10-4-5-14-16-10/h2-6H,7H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyOPZAFUJQHLGJOD-UHFFFAOYSA-N
XLogP1.60
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139290
N-(4-acetylphenyl)-2-(1H-pyrazol-5-yl)acetamide
CID 84575732
4-fluoro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79139491
N-(1H-indazol-6-yl)-2-(1H-pyrazol-5-yl)acetamide
CID 84575634
5-chloro-2-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 79140170
N-(3,5-dichloro-4-hydroxyphenyl)-2-(1H-pyrazol-5-yl)acetamide
CID 75523474
2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253
2-methyl-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]benzoic acid
CID 119240417
N-methyl-2-(1H-pyrazol-5-yl)acetamide
CID 79004016
3,5-dichloro-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid
CID 82830477
4-[[2-(cyclohexen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 63562693
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-2-(1H-pyrazol-5-yl)acetamide
CID 84596831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid (CID 79139697) is 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid is Cc1cc(NC(=O)Cc2ccn[nH]2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
The InChIKey is OPZAFUJQHLGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-6-9(2-3-11(8)13(18)19)15-12(17)7-10-4-5-14-16-10/h2-6H,7H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid?
2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(1H-pyrazol-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 79139697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).