4-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 267520
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1[nH]c(cc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1ccn[nH]1
• InChI: InChI=1S/C8H13N3/c1-4-9-5-2-7(1)8-3-6-10-11-8/h3,6-7,9H,1-2,4-5H2,(H,10,11)
• InChIKey: FCKYIGWJVZIPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-5-yl)piperidine; 4-(1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 4-(2H-pyrazol-3-yl)piperidine; 4-(1H-pyrazol-3-yl)piperidine
• Synonyms: 4-(1H-pyrazol-5-yl)piperidine; 4-(1H-pyrazol-3-yl)piperidine

Database IDs

• CAS Number: 278798-08-6
• MDL Number: MFCD10698548
• PubChem SID: 164323430
• PubChem CID: 21193114

CALCULATED PROPERTIES

• Acid pKa: 14.582467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.998828
• LogD (pH = 7.4): -2.3601122
• Log P: 0.22454211
• Molar Refractivity: 45.1209 cm^3
• Polarizability: 17.059597 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%; 98%