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

• ChemBase ID: 57436
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(c(ccn1)N)Cc1cccnc1
• Canonical SMILES: Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C9H10N4/c10-9-3-5-12-13(9)7-8-2-1-4-11-6-8/h1-6H,7,10H2
• InChIKey: PXWHIPMNNBFUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852990-17-1
• MDL Number: MFCD06364998
• PubChem SID: 162062199
• PubChem CID: 1096899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.025467739
• LogD (pH = 7.4): 0.16606681
• Log P: 0.16827162
• Molar Refractivity: 61.3708 cm^3
• Polarizability: 18.724508 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -0.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%