1-N-(1-methyl-1H-pyrazol-4-yl)benzene-1,3-diamine

• ChemBase ID: 274608
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n(cc(c1)Nc1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)Nc1cnn(c1)C
• InChI: InChI=1S/C10H12N4/c1-14-7-10(6-12-14)13-9-4-2-3-8(11)5-9/h2-7,13H,11H2,1H3
• InChIKey: LCHLNEIRLCEMJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(1-methyl-1H-pyrazol-4-yl)benzene-1,3-diamine
• IUPAC Traditional name: 1-N-(1-methylpyrazol-4-yl)benzene-1,3-diamine
• Synonyms: 1-N-(1-methyl-1H-pyrazol-4-yl)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD21602413
• PubChem SID: 164330518
• PubChem CID: 71758751

CALCULATED PROPERTIES

• Acid pKa: 17.91735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95144236
• LogD (pH = 7.4): 1.0112863
• Log P: 1.0121057
• Molar Refractivity: 68.148 cm^3
• Polarizability: 20.764896 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.985

Product Information

• Purity: 95%