1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 17388
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1(C(C2CC2)C)c(c(cn1)C)N
• Canonical SMILES: CC(n1ncc(c1N)C)C1CC1
• InChI: InChI=1S/C9H15N3/c1-6-5-11-12(9(6)10)7(2)8-3-4-8/h5,7-8H,3-4,10H2,1-2H3
• InChIKey: ZGZUIGVCZUSCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1-cyclopropylethyl)-4-methylpyrazol-3-amine
• Synonyms: 2-(1-Cyclopropyl-ethyl)-4-methyl-2H-pyrazol-3-ylamine; 1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 957514-22-6
• MDL Number: MFCD07186430
• PubChem SID: 160980695
• PubChem CID: 6484424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3677689
• LogD (pH = 7.4): 1.3719906
• Log P: 1.3720446
• Molar Refractivity: 60.3171 cm^3
• Polarizability: 18.43076 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false