(3-methyl-1-pentyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 245673
• Molecular Formular: C10H19N3
• Molecular Mass: 181.27796
• Monoisotopic Mass: 181.15789762
• SMILES: c1(c(nn(c1)CCCCC)C)CN
• Canonical SMILES: CCCCCn1cc(c(n1)C)CN
• InChI: InChI=1S/C10H19N3/c1-3-4-5-6-13-8-10(7-11)9(2)12-13/h8H,3-7,11H2,1-2H3
• InChIKey: DIBCJYZOTSEKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1-pentyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (3-methyl-1-pentylpyrazol-4-yl)methanamine
• Synonyms: (3-methyl-1-pentyl-1H-pyrazol-4-yl)methanamine

Database IDs

• MDL Number: MFCD20354587
• PubChem SID: 164301583
• PubChem CID: 64450211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.496253
• LogD (pH = 7.4): -0.23554048
• Log P: 1.4267122
• Molar Refractivity: 66.5009 cm^3
• Polarizability: 21.392532 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%