4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H8BrF3N4O4 — CID 19268433

IUPAC4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H8BrF3N4O4/c1-19-10(12(14,15)16)8(13)9(18-19)11(22)17-6-4-5(20(23)24)2-3-7(6)21/h2-4,21H,1H3,(H,17,22)
InChIKeySMNLOCPVHVNYGK-UHFFFAOYSA-N
MW409.12 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268433) has the molecular formula C12H8BrF3N4O4 and a molecular weight of 409.12 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268433
Molecular FormulaC12H8BrF3N4O4
Molecular Weight409.12 g/mol
Exact Mass407.97
IUPAC Name4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(Br)c1C(F)(F)F
InChIInChI=1S/C12H8BrF3N4O4/c1-19-10(12(14,15)16)8(13)9(18-19)11(22)17-6-4-5(20(23)24)2-3-7(6)21/h2-4,21H,1H3,(H,17,22)
InChIKeySMNLOCPVHVNYGK-UHFFFAOYSA-N
XLogP3.07
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266379
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268136
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320
4-bromo-1-methyl-N-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268135
4-bromo-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268276
N-(2-hydroxy-5-nitrophenyl)-3-methylpyridine-2-carboxamide
CID 103894425
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268433) is 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SMNLOCPVHVNYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4O4/c1-19-10(12(14,15)16)8(13)9(18-19)11(22)17-6-4-5(20(23)24)2-3-7(6)21/h2-4,21H,1H3,(H,17,22).
What are the key properties of 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 409.12 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).