4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid

C12H13N3O2 — CID 102805860

IUPAC4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
SMILESCc1nn(C)cc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2/c1-8-11(7-15(2)14-8)13-10-5-3-9(4-6-10)12(16)17/h3-7,13H,1-2H3,(H,16,17)
InChIKeyGUXFWWKNRXGFAM-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.17
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid

4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid (PubChem CID 102805860) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
PubChem CID102805860
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
SMILESCc1nn(C)cc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13N3O2/c1-8-11(7-15(2)14-8)13-10-5-3-9(4-6-10)12(16)17/h3-7,13H,1-2H3,(H,16,17)
InChIKeyGUXFWWKNRXGFAM-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
4-N-(1,3-dimethylpyrazol-4-yl)benzene-1,2,4-triamine
CID 106751256
N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
CID 103894572
N-(1,3-dimethylpyrazol-4-yl)-4-(propylamino)benzamide
CID 102807314
2-[(1,3-dimethylpyrazol-4-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429481
2-amino-3-[(1,3-dimethylpyrazol-4-yl)amino]benzamide
CID 102807082
4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid
CID 115029933
1-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)urea
CID 2811435
methyl 4-[(1,3-dimethylpyrazol-4-yl)carbamoyl]benzoate
CID 19346192
5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]furan-2-carboxylic acid
CID 102806931
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-phenylacetamide
CID 102805405
N-(1,3-dimethylpyrazol-4-yl)-3-hydroxy-4-methylbenzamide
CID 113358549

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid (CID 102805860) is 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid is Cc1nn(C)cc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is GUXFWWKNRXGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-11(7-15(2)14-8)13-10-5-3-9(4-6-10)12(16)17/h3-7,13H,1-2H3,(H,16,17).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 102805860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).