1-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine

• ChemBase ID: 259573
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(ncc(c1)N)CC1OCCC1
• Canonical SMILES: Nc1cnn(c1)CC1CCCO1
• InChI: InChI=1S/C8H13N3O/c9-7-4-10-11(5-7)6-8-2-1-3-12-8/h4-5,8H,1-3,6,9H2
• InChIKey: OXKCHLGFMPFNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)pyrazol-4-amine
• Synonyms: 1-(oxolan-2-ylmethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD11128191
• PubChem SID: 164315483
• PubChem CID: 43185727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.009268148
• LogD (pH = 7.4): -0.009231519
• Log P: -0.009231052
• Molar Refractivity: 57.9165 cm^3
• Polarizability: 17.381737 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.19

Product Information

• Purity: 95%