4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide

C13H10BrClF3N3O — CID 4082920

IUPAC4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nn1C
InChIInChI=1S/C13H10BrClF3N3O/c1-6-10(14)11(20-21(6)2)12(22)19-9-4-3-7(15)5-8(9)13(16,17)18/h3-5H,1-2H3,(H,19,22)
InChIKeyDYGHWEBOYBMJIT-UHFFFAOYSA-N
MW396.59 g/mol
LogP4.42
Rot. Bonds2

About 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 4082920) has the molecular formula C13H10BrClF3N3O and a molecular weight of 396.59 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID4082920
Molecular FormulaC13H10BrClF3N3O
Molecular Weight396.59 g/mol
Exact Mass394.96
IUPAC Name4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nn1C
InChIInChI=1S/C13H10BrClF3N3O/c1-6-10(14)11(20-21(6)2)12(22)19-9-4-3-7(15)5-8(9)13(16,17)18/h3-5H,1-2H3,(H,19,22)
InChIKeyDYGHWEBOYBMJIT-UHFFFAOYSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide (CID 4082920) is 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)nn1C.
What is the InChIKey of 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is DYGHWEBOYBMJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF3N3O/c1-6-10(14)11(20-21(6)2)12(22)19-9-4-3-7(15)5-8(9)13(16,17)18/h3-5H,1-2H3,(H,19,22).
What are the key properties of 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 396.59 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 4082920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).