2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid

C13H14ClN3O2 — CID 62902381

IUPAC2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
SMILESCC(C)n1cc(Nc2cccc(Cl)c2C(=O)O)cn1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)17-7-9(6-15-17)16-11-5-3-4-10(14)12(11)13(18)19/h3-8,16H,1-2H3,(H,18,19)
InChIKeyHICYSIQAJHZGKB-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.56
Rot. Bonds4

About 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid

2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid (PubChem CID 62902381) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
PubChem CID62902381
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
SMILESCC(C)n1cc(Nc2cccc(Cl)c2C(=O)O)cn1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)17-7-9(6-15-17)16-11-5-3-4-10(14)12(11)13(18)19/h3-8,16H,1-2H3,(H,18,19)
InChIKeyHICYSIQAJHZGKB-UHFFFAOYSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-4-(3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 10847454
3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 43141394
2-[[2-Chloro-4-(3-methylpyrazol-1-yl)benzoyl]amino]benzoic acid
CID 44433370
2-chloro-4-[2-(1H-pyrazol-1-yl)propanamido]benzoic acid
CID 61398520
4-chloro-2-((3-(1H-pyrazol-1-yl)propyl)amino)benzoic acid
CID 104449387
5-Chloro-4-fluoro-2-pyrazol-1-ylbenzoic acid
CID 146591907
4-Chloro-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]benzoic acid
CID 174993767
4-Chloro-2-pyrazol-1-ylbenzoic acid
CID 63082515
4-[(2-Chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624725
4-[(2-Chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-5-carboxylic acid
CID 19624758
4-[(2-Chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
CID 19624791
4-[(2-Chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
CID 19624824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid (CID 62902381) is 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid is CC(C)n1cc(Nc2cccc(Cl)c2C(=O)O)cn1.
What is the InChIKey of 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is HICYSIQAJHZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(2)17-7-9(6-15-17)16-11-5-3-4-10(14)12(11)13(18)19/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 279.73 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 62902381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).