N,N-bis(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride

• ChemBase ID: 49075
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: c1(c2c([nH]n1)CCNC2)C(=O)N(CC=C)CC=C.Cl
• Canonical SMILES: C=CCN(C(=O)c1n[nH]c2c1CNCC2)CC=C.Cl
• InChI: InChI=1S/C13H18N4O.ClH/c1-3-7-17(8-4-2)13(18)12-10-9-14-6-5-11(10)15-16-12;/h3-4,14H,1-2,5-9H2,(H,15,16);1H
• InChIKey: AOEOHWZMODUECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N,N-bis(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide hydrochloride
• Synonyms: N,N-Diallyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562298
• PubChem SID: 162053838
• PubChem CID: 56831976

CALCULATED PROPERTIES

• Acid pKa: 12.837352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9911994
• LogD (pH = 7.4): -0.2828354
• Log P: 0.7133092
• Molar Refractivity: 73.1161 cm^3
• Polarizability: 26.78479 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false