4-methyl-1-propyl-1H-pyrazol-5-amine

• ChemBase ID: 13634
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(cnn(c1N)CCC)C
• Canonical SMILES: CCCn1ncc(c1N)C
• InChI: InChI=1S/C7H13N3/c1-3-4-10-7(8)6(2)5-9-10/h5H,3-4,8H2,1-2H3
• InChIKey: KUKRPMVQKPWSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-propyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methyl-2-propylpyrazol-3-amine
• Synonyms: 4-Methyl-2-propyl-2H-pyrazol-3-ylamine; 4-methyl-1-propyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3702-14-5
• MDL Number: MFCD03856682
• PubChem SID: 160976941
• PubChem CID: 1088345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0495403
• LogD (pH = 7.4): 1.0541635
• Log P: 1.0542227
• Molar Refractivity: 53.2289 cm^3
• Polarizability: 15.47668 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