methyl[3-(trimethyl-1H-pyrazol-4-yl)propyl]amine

• ChemBase ID: 35347
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: n1n(c(c(c1C)CCCNC)C)C
• Canonical SMILES: CNCCCc1c(C)nn(c1C)C
• InChI: InChI=1S/C10H19N3/c1-8-10(6-5-7-11-3)9(2)13(4)12-8/h11H,5-7H2,1-4H3
• InChIKey: PYEQQDLYLMQKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019130-43-8
• MDL Number: MFCD06804139
• PubChem SID: 160998654
• PubChem CID: 23006065

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.2055666
• LogD (pH = 7.4): -1.6386323
• Log P: 1.0236161
• Molar Refractivity: 67.3066 cm^3
• Polarizability: 21.23685 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false