N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide

C25H19F3N4O3 — CID 67617147

IUPACN-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H19F3N4O3/c1-2-29-24(33)22-15-23(31(30-22)20-11-13-21(14-12-20)32(34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)25(26,27)28/h3-15H,2H2,1H3,(H,29,33)
InChIKeyQXUTZMWZGJNOHI-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.88
Rot. Bonds6

About N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide

N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide (PubChem CID 67617147) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
PubChem CID67617147
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC NameN-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H19F3N4O3/c1-2-29-24(33)22-15-23(31(30-22)20-11-13-21(14-12-20)32(34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)25(26,27)28/h3-15H,2H2,1H3,(H,29,33)
InChIKeyQXUTZMWZGJNOHI-UHFFFAOYSA-N
XLogP5.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.88
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

N-methyl-3-[1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
CID 54577458
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
CID 2771356
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
5-(4-fluorophenyl)-1-methyl-N-[2-(4-nitrophenyl)ethyl]pyrazole-3-carboxamide
CID 110311220
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
N,N-dimethyl-4-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzamide
CID 58955785
2-methoxy-5-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 154177113
N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 118215154
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
N-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-1-(4-sulfamoylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 141284575
N,N-dimethyl-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]acetamide;N-ethyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;methane
CID 158644090

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide (CID 67617147) is N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide is CCNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is QXUTZMWZGJNOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-2-29-24(33)22-15-23(31(30-22)20-11-13-21(14-12-20)32(34)35)18-5-3-16(4-6-18)17-7-9-19(10-8-17)25(26,27)28/h3-15H,2H2,1H3,(H,29,33).
What are the key properties of N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide?
N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-nitrophenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 67617147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).