2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid

C13H15N3O2 — CID 67625460

IUPAC2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid
SMILESCC(C)c1cc(Nc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(2)11-7-12(16-15-11)14-10-6-4-3-5-9(10)13(17)18/h3-8H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyVFCPHOPOYADDEP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.97
Rot. Bonds4

About 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid

2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid (PubChem CID 67625460) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid
PubChem CID67625460
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid
SMILESCC(C)c1cc(Nc2ccccc2C(=O)O)n[nH]1
InChIInChI=1S/C13H15N3O2/c1-8(2)11-7-12(16-15-11)14-10-6-4-3-5-9(10)13(17)18/h3-8H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyVFCPHOPOYADDEP-UHFFFAOYSA-N
XLogP2.97
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethyl-1H-pyrazol-3-yl)amino]benzoic acid
CID 56994792
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404990
2-[2-[2,6-di(propan-2-yl)-4-pyridinyl]anilino]benzoic acid
CID 164855436
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
1-benzyl-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 103720486
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
CID 23883210
2-[(4-oxo-3-phenyl-1H-pyridazin-6-yl)amino]benzoic acid
CID 10958446
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-amino-3-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 104616261
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 71352960

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid (CID 67625460) is 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid is CC(C)c1cc(Nc2ccccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid?
The InChIKey is VFCPHOPOYADDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(2)11-7-12(16-15-11)14-10-6-4-3-5-9(10)13(17)18/h3-8H,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid?
2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 67625460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).