4-(2,5-dimethylpyrrolidin-1-yl)-1H-pyrazole

• ChemBase ID: 284648
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: N1(c2c[nH]nc2)C(CCC1C)C
• Canonical SMILES: CC1CCC(N1c1c[nH]nc1)C
• InChI: InChI=1S/C9H15N3/c1-7-3-4-8(2)12(7)9-5-10-11-6-9/h5-8H,3-4H2,1-2H3,(H,10,11)
• InChIKey: QAQCEUFOWQHWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylpyrrolidin-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-(2,5-dimethylpyrrolidin-1-yl)-1H-pyrazole
• Synonyms: 4-(2,5-dimethylpyrrolidin-1-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD20502237
• PubChem SID: 180670179
• PubChem CID: 54596089

CALCULATED PROPERTIES

• Acid pKa: 17.432533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6243713
• LogD (pH = 7.4): 1.6244205
• Log P: 1.6244212
• Molar Refractivity: 50.5526 cm^3
• Polarizability: 18.590097 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%