3-(difluoromethyl)-1-methyl-N-[11-(propan-2-yl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 157366
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: CC(C)C1C2CCC1c1c2ccc(c1)NC(=O)c1cn(nc1C(F)F)C
• Canonical SMILES: CC(C1C2CCC1c1c2ccc(c1)NC(=O)c1cn(nc1C(F)F)C)C
• InChI: InChI=1S/C20H23F2N3O/c1-10(2)17-13-6-7-14(17)15-8-11(4-5-12(13)15)23-20(26)16-9-25(3)24-18(16)19(21)22/h4-5,8-10,13-14,17,19H,6-7H2,1-3H3,(H,23,26)
• InChIKey: VVFVNTBARRAGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-1-methyl-N-[11-(propan-2-yl)tricyclo[6.2.1.0^2,^7]undeca-2(7),3,5-trien-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(difluoromethyl)-N-{11-isopropyltricyclo[6.2.1.0^2,^7]undeca-2(7),3,5-trien-4-yl}-1-methylpyrazole-4-carboxamide
• Synonyms: 3-(Difluoromethyl)-1-methyl-N-[1,2,3,4-tetrahydro-9-(1-methylethyl)-1,4-methanonaphthalen-5-yl]-1H-pyrazole-4-carboxamide; Isopyrazam; 3-(二氟甲基)-1-甲基-N-[1,2,3,4-四氢-9-(1-甲基乙基)-1,4-亚甲基萘-5-基]-1H-吡唑-4-甲酰胺

Database IDs

• CAS Number: 881685-58-1
• MDL Number: MFCD16652538
• PubChem SID: 162251503
• PubChem CID: 60196442

CALCULATED PROPERTIES

• Acid pKa: 11.236488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.175638
• LogD (pH = 7.4): 4.1755795
• Log P: 4.1756396
• Molar Refractivity: 109.0996 cm^3
• Polarizability: 35.901695 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-40-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H351-H361-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H23F2N3O

DETAILS

Sigma Aldrich - 32532

Legal Information
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