N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H18F4N4O4 — CID 44530115

IUPACN-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C25H18F4N4O4/c1-37-22-11-6-16(26)12-20(22)19-5-3-2-4-15(19)13-30-24(34)21-14-31-32(23(21)25(27,28)29)17-7-9-18(10-8-17)33(35)36/h2-12,14H,13H2,1H3,(H,30,34)
InChIKeyMHESCAVMKWONJE-UHFFFAOYSA-N
MW514.44 g/mol
LogP5.54
Rot. Bonds7

About N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 44530115) has the molecular formula C25H18F4N4O4 and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID44530115
Molecular FormulaC25H18F4N4O4
Molecular Weight514.44 g/mol
Exact Mass514.13
IUPAC NameN-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C25H18F4N4O4/c1-37-22-11-6-16(26)12-20(22)19-5-3-2-4-15(19)13-30-24(34)21-14-31-32(23(21)25(27,28)29)17-7-9-18(10-8-17)33(35)36/h2-12,14H,13H2,1H3,(H,30,34)
InChIKeyMHESCAVMKWONJE-UHFFFAOYSA-N
XLogP5.54
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 55.54
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'}

Analyze N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 44530115) is N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(F)cc1-c1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MHESCAVMKWONJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O4/c1-37-22-11-6-16(26)12-20(22)19-5-3-2-4-15(19)13-30-24(34)21-14-31-32(23(21)25(27,28)29)17-7-9-18(10-8-17)33(35)36/h2-12,14H,13H2,1H3,(H,30,34).
What are the key properties of N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44530115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).