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

C14H15N3O3 — CID 43431779

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O3/c1-9-6-10(2)17(16-9)8-13(18)15-12-5-3-4-11(7-12)14(19)20/h3-7H,8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyZIWRMRNZOXWFHE-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.84
Rot. Bonds4

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

3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid (PubChem CID 43431779) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
PubChem CID43431779
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
SMILESCc1cc(C)n(CC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H15N3O3/c1-9-6-10(2)17(16-9)8-13(18)15-12-5-3-4-11(7-12)14(19)20/h3-7H,8H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyZIWRMRNZOXWFHE-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid
CID 81369984
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
3-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 108794871
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519175
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,3-dithian-2-yl)phenyl]acetamide
CID 38797742
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 104740437
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid (CID 43431779) is 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid is Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is ZIWRMRNZOXWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-6-10(2)17(16-9)8-13(18)15-12-5-3-4-11(7-12)14(19)20/h3-7H,8H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid?
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 43431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).