4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H5BrF7N3O — CID 19268135

IUPAC4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2c(F)c(F)cc(F)c2F)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H5BrF7N3O/c1-23-10(12(18,19)20)5(13)8(22-23)11(24)21-9-6(16)3(14)2-4(15)7(9)17/h2H,1H3,(H,21,24)
InChIKeyZWWIFYSYEWVGAR-UHFFFAOYSA-N
MW420.08 g/mol
LogP4.01
Rot. Bonds2

About 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268135) 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-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268135
Molecular FormulaC12H5BrF7N3O
Molecular Weight420.08 g/mol
Exact Mass418.95
IUPAC Name4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2c(F)c(F)cc(F)c2F)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H5BrF7N3O/c1-23-10(12(18,19)20)5(13)8(22-23)11(24)21-9-6(16)3(14)2-4(15)7(9)17/h2H,1H3,(H,21,24)
InChIKeyZWWIFYSYEWVGAR-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-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 891679
4-bromo-N-(4-bromo-2-fluorophenyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 1014486
4-bromo-N-(2,4-difluorophenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 892592
4-bromo-1-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole-3-carboxamide
CID 1769963
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-1H-pyrazole-5-carboxamide
CID 4049443
4-bromo-1-ethyl-N-(3-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 5295507
4-bromo-N-(2,4-difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2902549
N-(2,4-difluorophenyl)-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
CID 25854644
4-bromo-1-ethyl-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 1223608
N-[3,5-bis(trifluoromethyl)phenyl]-4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 3262525
1-methyl-N-(2,3,5,6-tetrafluorophenyl)-1H-pyrazole-3-carboxamide
CID 685578
4-bromo-1-ethyl-N-(3-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 973634

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268135) is 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2c(F)c(F)cc(F)c2F)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is ZWWIFYSYEWVGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrF7N3O/c1-23-10(12(18,19)20)5(13)8(22-23)11(24)21-9-6(16)3(14)2-4(15)7(9)17/h2H,1H3,(H,21,24).
What are the key properties of 4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-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-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).