3-(trimethyl-1H-pyrazol-1-yl)propan-1-amine

• ChemBase ID: 57581
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(c(c(c(n1)C)C)C)CCCN
• Canonical SMILES: NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C9H17N3/c1-7-8(2)11-12(9(7)3)6-4-5-10/h4-6,10H2,1-3H3
• InChIKey: YRUTVJNXEQREHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trimethyl-1H-pyrazol-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(trimethylpyrazol-1-yl)propan-1-amine
• Synonyms: [3-(3,4,5-Trimethyl-1H-pyrazol-1-yl)propyl]amine; 3-(3,4,5-trimethyl-1H-pyrazol-1-yl)-1-propanamine

Database IDs

• CAS Number: 69980-77-4
• MDL Number: MFCD12827514
• PubChem SID: 162062344
• PubChem CID: 13567230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5201316
• LogD (pH = 7.4): -2.1564903
• Log P: 0.5084347
• Molar Refractivity: 62.559 cm^3
• Polarizability: 19.393778 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false