4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid

C11H11N3O2 — CID 115029933

IUPAC4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid
SMILESCc1[nH]ncc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-7-10(6-12-14-7)13-9-4-2-8(3-5-9)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)
InChIKeyWEHDCALJCRRARN-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.16
Rot. Bonds3

About 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid

4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid (PubChem CID 115029933) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid
PubChem CID115029933
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid
SMILESCc1[nH]ncc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H11N3O2/c1-7-10(6-12-14-7)13-9-4-2-8(3-5-9)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)
InChIKeyWEHDCALJCRRARN-UHFFFAOYSA-N
XLogP2.16
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid (CID 115029933) is 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid is Cc1[nH]ncc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid?
The InChIKey is WEHDCALJCRRARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-10(6-12-14-7)13-9-4-2-8(3-5-9)11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid?
4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-pyrazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 115029933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).