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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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).