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

• ChemBase ID: 38244
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1[nH]c(cc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1ccn[nH]1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-4-9-5-2-7(1)8-3-6-10-11-8;;/h3,6-7,9H,1-2,4-5H2,(H,10,11);2*1H
• InChIKey: FKAZGXYODMJIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028514
• PubChem SID: 161001551
• PubChem CID: 46737116

CALCULATED PROPERTIES

• Acid pKa: 14.467399
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false