[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 254769
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(nccc1)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C11H13N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,8-9,12H2
• InChIKey: PTNZUQYUPCUNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrazol-1-ylmethyl)phenyl]methanamine
• Synonyms: 1-[4-(1H-pyrazol-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD08271803
• PubChem SID: 164310679
• PubChem CID: 7131579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7382886
• LogD (pH = 7.4): -0.81213975
• Log P: 1.2513474
• Molar Refractivity: 68.0474 cm^3
• Polarizability: 21.868181 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%