3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine

C17H18N4O2 — CID 70253729

IUPAC3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine
SMILESCc1cc(N)n(-c2ccccc2)n1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C10H11N3.C7H7NO2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;8-6-3-1-2-5(4-6)7(9)10/h2-7H,11H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyKFKPYXQCZDUHGA-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.73
Rot. Bonds2

About 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine

3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine (PubChem CID 70253729) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine.

Molecular Properties

Compound Name3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine
PubChem CID70253729
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine
SMILESCc1cc(N)n(-c2ccccc2)n1.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C10H11N3.C7H7NO2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;8-6-3-1-2-5(4-6)7(9)10/h2-7H,11H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyKFKPYXQCZDUHGA-UHFFFAOYSA-N
XLogP2.73
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine?
The IUPAC name of 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine (CID 70253729) is 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine.
What is the SMILES notation for 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine?
The canonical SMILES for 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine is Cc1cc(N)n(-c2ccccc2)n1.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine?
The InChIKey is KFKPYXQCZDUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C7H7NO2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9;8-6-3-1-2-5(4-6)7(9)10/h2-7H,11H2,1H3;1-4H,8H2,(H,9,10).
What are the key properties of 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine?
3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine has a molecular weight of 310.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;5-methyl-2-phenylpyrazol-3-amine is sourced from PubChem (CID 70253729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).