1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-amine

• ChemBase ID: 249398
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(c(ccn1)N)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)Cn1nccc1N)C
• InChI: InChI=1S/C13H17N3/c1-10(2)12-5-3-11(4-6-12)9-16-13(14)7-8-15-16/h3-8,10H,9,14H2,1-2H3
• InChIKey: YXUMURJAITZODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(propan-2-yl)phenyl]methyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[(4-isopropylphenyl)methyl]pyrazol-3-amine
• Synonyms: 1-(4-isopropylbenzyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3524-29-6
• MDL Number: MFCD06655773
• PubChem SID: 164305308
• PubChem CID: 4962346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6275568
• LogD (pH = 7.4): 2.6309102
• Log P: 2.6309533
• Molar Refractivity: 77.7185 cm^3
• Polarizability: 25.08026 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%