3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 156912
• Molecular Formular: C18H14BrCl2N5O2
• Molecular Mass: 483.14606
• Monoisotopic Mass: 480.97079207
• SMILES: Cc1cc(cc(c1NC(=O)c1cc(nn1c1c(cccn1)Cl)Br)C(=O)NC)Cl
• Canonical SMILES: CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C
• InChI: InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
• InChIKey: PSOVNZZNOMJUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloropyridin-2-yl)pyrazole-3-carboxamide
• Synonyms: DPX E2Y45; 3-Bromo-4′-chloro-1-(3-chloro-2-pyridyl)-2′-methyl-6′-(methylcarbamoyl)pyrazole-5-carboxanilide; 3-Bromo-N-[4-chloro-2-methyl-6-[(methylamino)carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide; Chlorantraniliprole; 3-溴-4′-氯-1-(3-氯-2-吡啶)-2′-甲基-6′-(甲氨基甲酰基)吡唑-5--甲酰苯胺; 3-溴-N-[4-氯-2-甲基-6-[(甲氨基)羰基]苯基]-1-(3-氯-2-吡啶基)-1H-吡唑-5-甲酰胺; 氯虫酰胺

Database IDs

• CAS Number: 500008-45-7
• MDL Number: MFCD11840831
• PubChem SID: 162251049
• PubChem CID: 11271640

CALCULATED PROPERTIES

• Acid pKa: 9.928951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.867821
• LogD (pH = 7.4): 4.866618
• Log P: 4.867837
• Molar Refractivity: 115.0782 cm^3
• Polarizability: 41.735027 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H14BrCl2N5O2

DETAILS

Sigma Aldrich - 32510

Legal Information
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