4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C14H11BrF5N3O2 — CID 19268276

IUPAC4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(OC(F)F)c1
InChIInChI=1S/C14H11BrF5N3O2/c1-6-3-4-7(8(5-6)25-13(16)17)21-12(24)10-9(15)11(14(18,19)20)23(2)22-10/h3-5,13H,1-2H3,(H,21,24)
InChIKeyRQJGXFURKYOFPT-UHFFFAOYSA-N
MW428.16 g/mol
LogP4.36
Rot. Bonds4

About 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268276) has the molecular formula C14H11BrF5N3O2 and a molecular weight of 428.16 g/mol. Its IUPAC name is 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268276
Molecular FormulaC14H11BrF5N3O2
Molecular Weight428.16 g/mol
Exact Mass427.00
IUPAC Name4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(OC(F)F)c1
InChIInChI=1S/C14H11BrF5N3O2/c1-6-3-4-7(8(5-6)25-13(16)17)21-12(24)10-9(15)11(14(18,19)20)23(2)22-10/h3-5,13H,1-2H3,(H,21,24)
InChIKeyRQJGXFURKYOFPT-UHFFFAOYSA-N
XLogP4.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.16
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481621
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
4-chloro-N-[2-(difluoromethoxy)-4-fluorophenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266958
N-[2-(difluoromethoxy)-4-methylphenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449408
4-chloro-N-(2-fluoro-5-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267924
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268433
5-tert-butyl-N-[2-(difluoromethoxy)-4-methylphenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466300
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268136
N-[2-(difluoromethoxy)-4-methylphenyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474320
2-[3-[[2-(difluoromethoxy)-4-methylphenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504196
7-[chloro(difluoro)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458070

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268276) is 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c(OC(F)F)c1.
What is the InChIKey of 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RQJGXFURKYOFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF5N3O2/c1-6-3-4-7(8(5-6)25-13(16)17)21-12(24)10-9(15)11(14(18,19)20)23(2)22-10/h3-5,13H,1-2H3,(H,21,24).
What are the key properties of 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 428.16 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).