4-bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole

• ChemBase ID: 34898
• Molecular Formular: C10H17BrN2
• Molecular Mass: 245.15938
• Monoisotopic Mass: 244.05751055
• SMILES: n1(nc(c(c1C)Br)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(c(c1C)Br)C)C
• InChI: InChI=1S/C10H17BrN2/c1-7(2)5-6-13-9(4)10(11)8(3)12-13/h7H,5-6H2,1-4H3
• InChIKey: ZDVUWUPSJNIEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1-(3-methylbutyl)pyrazole
• Synonyms: 4-Bromo-3,5-dimethyl-1-(3-methylbutyl)-1H-pyrazole

Database IDs

• CAS Number: 1171717-09-1
• MDL Number: MFCD12027153
• PubChem SID: 160998205
• PubChem CID: 25219563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.110917
• LogD (pH = 7.4): 3.1116982
• Log P: 3.1117082
• Molar Refractivity: 70.7476 cm^3
• Polarizability: 22.56599 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false