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

C14H12BrF3N4O4 — CID 19268229

IUPAC4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrF3N4O4/c1-3-26-7-4-5-8(9(6-7)22(24)25)19-13(23)11-10(15)12(14(16,17)18)21(2)20-11/h4-6H,3H2,1-2H3,(H,19,23)
InChIKeyNGASOQSOFJMOFB-UHFFFAOYSA-N
MW437.17 g/mol
LogP3.76
Rot. Bonds5

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

4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19268229) has the molecular formula C14H12BrF3N4O4 and a molecular weight of 437.17 g/mol. Its IUPAC name is 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19268229
Molecular FormulaC14H12BrF3N4O4
Molecular Weight437.17 g/mol
Exact Mass436.00
IUPAC Name4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BrF3N4O4/c1-3-26-7-4-5-8(9(6-7)22(24)25)19-13(23)11-10(15)12(14(16,17)18)21(2)20-11/h4-6H,3H2,1-2H3,(H,19,23)
InChIKeyNGASOQSOFJMOFB-UHFFFAOYSA-N
XLogP3.76
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19268229) is 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is CCOc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is NGASOQSOFJMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O4/c1-3-26-7-4-5-8(9(6-7)22(24)25)19-13(23)11-10(15)12(14(16,17)18)21(2)20-11/h4-6H,3H2,1-2H3,(H,19,23).
What are the key properties of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 437.17 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19268229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).