1-(oxolan-3-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 265483
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(c(ccn1)N)CC1COCC1
• Canonical SMILES: Nc1ccnn1CC1COCC1
• InChI: InChI=1S/C8H13N3O/c9-8-1-3-10-11(8)5-7-2-4-12-6-7/h1,3,7H,2,4-6,9H2
• InChIKey: ULUVRBKBIJMHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(oxolan-3-ylmethyl)pyrazol-3-amine
• Synonyms: 1-(oxolan-3-ylmethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09730373
• PubChem SID: 164321393
• PubChem CID: 16783657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3234827
• LogD (pH = 7.4): -0.3198013
• Log P: -0.31975415
• Molar Refractivity: 57.5088 cm^3
• Polarizability: 17.379677 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.706

Product Information

• Purity: 95%