4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

C12H5BrF7N3O — CID 19475068

IUPAC4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H5BrF7N3O/c1-23-10(3(13)2-21-23)11(24)22-9-7(16)5(14)4(12(18,19)20)6(15)8(9)17/h2H,1H3,(H,22,24)
InChIKeyLLXDRWLHPXQUSU-UHFFFAOYSA-N
MW420.08 g/mol
LogP4.01
Rot. Bonds2

About 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide

4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (PubChem CID 19475068) has the molecular formula C12H5BrF7N3O and a molecular weight of 420.08 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
PubChem CID19475068
Molecular FormulaC12H5BrF7N3O
Molecular Weight420.08 g/mol
Exact Mass418.95
IUPAC Name4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C12H5BrF7N3O/c1-23-10(3(13)2-21-23)11(24)22-9-7(16)5(14)4(12(18,19)20)6(15)8(9)17/h2H,1H3,(H,22,24)
InChIKeyLLXDRWLHPXQUSU-UHFFFAOYSA-N
XLogP4.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.08
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19475234
1-ethyl-5-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19280765
4-chloro-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267950
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
4-bromo-1-methyl-N-(3-methylphenyl)pyrazole-5-carboxamide
CID 19576393
3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19564680
4-bromo-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxamide
CID 23765056
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135
3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 53270993
3-(4-iodo-5-methylpyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19552070
3-(4-chloro-5-methylpyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19553897
2-(4-methylpyrazol-1-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 19534423

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide (CID 19475068) is 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
The InChIKey is LLXDRWLHPXQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF7N3O/c1-23-10(3(13)2-21-23)11(24)22-9-7(16)5(14)4(12(18,19)20)6(15)8(9)17/h2H,1H3,(H,22,24).
What are the key properties of 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide?
4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 420.08 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 19475068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).