4-[(1-methylpyrazol-3-yl)amino]benzoic acid

C11H11N3O2 — CID 79779160

IUPAC4-[(1-methylpyrazol-3-yl)amino]benzoic acid
SMILESCn1ccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-14-7-6-10(13-14)12-9-4-2-8(3-5-9)11(15)16/h2-7H,1H3,(H,12,13)(H,15,16)
InChIKeyINOUVVOCLUGPBQ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.86
Rot. Bonds3

About 4-[(1-methylpyrazol-3-yl)amino]benzoic acid

4-[(1-methylpyrazol-3-yl)amino]benzoic acid (PubChem CID 79779160) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-3-yl)amino]benzoic acid
PubChem CID79779160
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-[(1-methylpyrazol-3-yl)amino]benzoic acid
SMILESCn1ccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C11H11N3O2/c1-14-7-6-10(13-14)12-9-4-2-8(3-5-9)11(15)16/h2-7H,1H3,(H,12,13)(H,15,16)
InChIKeyINOUVVOCLUGPBQ-UHFFFAOYSA-N
XLogP1.86
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-methylpyrazol-3-yl)amino]benzoic acid (CID 79779160) is 4-[(1-methylpyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-methylpyrazol-3-yl)amino]benzoic acid is Cn1ccc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(1-methylpyrazol-3-yl)amino]benzoic acid?
The InChIKey is INOUVVOCLUGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-14-7-6-10(13-14)12-9-4-2-8(3-5-9)11(15)16/h2-7H,1H3,(H,12,13)(H,15,16).
What are the key properties of 4-[(1-methylpyrazol-3-yl)amino]benzoic acid?
4-[(1-methylpyrazol-3-yl)amino]benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 79779160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).