4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H8BrF3N4O3 — CID 19268136

IUPAC4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H8BrF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-2-4-7(5-3-6)20(22)23/h2-5H,1H3,(H,17,21)
InChIKeyRCBGUDARZWYPSW-UHFFFAOYSA-N
MW393.12 g/mol
LogP3.36
Rot. Bonds3

About 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268136) has the molecular formula C12H8BrF3N4O3 and a molecular weight of 393.12 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268136
Molecular FormulaC12H8BrF3N4O3
Molecular Weight393.12 g/mol
Exact Mass391.97
IUPAC Name4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H8BrF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-2-4-7(5-3-6)20(22)23/h2-5H,1H3,(H,17,21)
InChIKeyRCBGUDARZWYPSW-UHFFFAOYSA-N
XLogP3.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268433
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
3-bromo-5-methyl-N-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462350
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268276
N-(4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 771732
4-bromo-1-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268210
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268136) is 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is RCBGUDARZWYPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4O3/c1-19-10(12(14,15)16)8(13)9(18-19)11(21)17-6-2-4-7(5-3-6)20(22)23/h2-5H,1H3,(H,17,21).
What are the key properties of 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 393.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).