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

C12H8BrF3N4O4 — CID 19481190

IUPAC4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H8BrF3N4O4/c1-19-9(8(13)10(18-19)12(14,15)16)11(22)17-6-3-2-5(20(23)24)4-7(6)21/h2-4,21H,1H3,(H,17,22)
InChIKeyPOQMDGHXCJJEGF-UHFFFAOYSA-N
MW409.12 g/mol
LogP3.07
Rot. Bonds3

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

4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481190) has the molecular formula C12H8BrF3N4O4 and a molecular weight of 409.12 g/mol. Its IUPAC name is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481190
Molecular FormulaC12H8BrF3N4O4
Molecular Weight409.12 g/mol
Exact Mass407.97
IUPAC Name4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C12H8BrF3N4O4/c1-19-9(8(13)10(18-19)12(14,15)16)11(22)17-6-3-2-5(20(23)24)4-7(6)21/h2-4,21H,1H3,(H,17,22)
InChIKeyPOQMDGHXCJJEGF-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-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480601
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268433
4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481033
4-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481124
4-bromo-1-methyl-N-(3-nitro-5-pyridin-3-yloxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481151
4-bromo-1-methyl-N-pyridin-4-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480929

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481190) is 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is POQMDGHXCJJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4O4/c1-19-9(8(13)10(18-19)12(14,15)16)11(22)17-6-3-2-5(20(23)24)4-7(6)21/h2-4,21H,1H3,(H,17,22).
What are the key properties of 4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-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-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).