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

C12H12ClN3O2 — CID 102807400

IUPAC2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
SMILESCc1nn(C)cc1Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-7-11(6-16(2)15-7)14-8-3-4-9(12(17)18)10(13)5-8/h3-6,14H,1-2H3,(H,17,18)
InChIKeyVNENJLILFITVKI-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.82
Rot. Bonds3

About 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid

2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid (PubChem CID 102807400) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
PubChem CID102807400
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
SMILESCc1nn(C)cc1Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-7-11(6-16(2)15-7)14-8-3-4-9(12(17)18)10(13)5-8/h3-6,14H,1-2H3,(H,17,18)
InChIKeyVNENJLILFITVKI-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102805860
2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
CID 103079283
2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
CID 61399145
4-N-(1,3-dimethylpyrazol-4-yl)benzene-1,2,4-triamine
CID 106751256
2-chloro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63152537
2-chloro-4-[(6-methylpyrimidin-4-yl)amino]benzoic acid
CID 61399214
2-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)amino]benzenecarbothioamide
CID 107463292
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498199
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233
2-chloro-4-(2-methylsulfonylanilino)benzoic acid
CID 61399248
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 102806241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid (CID 102807400) is 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid is Cc1nn(C)cc1Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is VNENJLILFITVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7-11(6-16(2)15-7)14-8-3-4-9(12(17)18)10(13)5-8/h3-6,14H,1-2H3,(H,17,18).
What are the key properties of 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid?
2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 102807400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).