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

C13H15N3O2 — CID 62902330

IUPAC4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
SMILESCC(C)n1cc(Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C13H15N3O2/c1-9(2)16-8-12(7-14-16)15-11-5-3-10(4-6-11)13(17)18/h3-9,15H,1-2H3,(H,17,18)
InChIKeyINIDUPGHCGKTIM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.91
Rot. Bonds4

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

4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid (PubChem CID 62902330) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
PubChem CID62902330
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
SMILESCC(C)n1cc(Nc2ccc(C(=O)O)cc2)cn1
InChIInChI=1S/C13H15N3O2/c1-9(2)16-8-12(7-14-16)15-11-5-3-10(4-6-11)13(17)18/h3-9,15H,1-2H3,(H,17,18)
InChIKeyINIDUPGHCGKTIM-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid (CID 62902330) is 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid is CC(C)n1cc(Nc2ccc(C(=O)O)cc2)cn1.
What is the InChIKey of 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
The InChIKey is INIDUPGHCGKTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(2)16-8-12(7-14-16)15-11-5-3-10(4-6-11)13(17)18/h3-9,15H,1-2H3,(H,17,18).
What are the key properties of 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid?
4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 62902330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).