1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide

C19H15F3N4O4 — CID 55803139

IUPAC1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)14-1-7-17(8-2-14)30-10-9-23-18(27)13-11-24-25(12-13)15-3-5-16(6-4-15)26(28)29/h1-8,11-12H,9-10H2,(H,23,27)
InChIKeyHXOUPXNIBPDMCI-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.61
Rot. Bonds7

About 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide

1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide (PubChem CID 55803139) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
PubChem CID55803139
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
SMILESO=C(NCCOc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)14-1-7-17(8-2-14)30-10-9-23-18(27)13-11-24-25(12-13)15-3-5-16(6-4-15)26(28)29/h1-8,11-12H,9-10H2,(H,23,27)
InChIKeyHXOUPXNIBPDMCI-UHFFFAOYSA-N
XLogP3.61
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(2,6-dimethylphenoxy)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55779100
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803074
1-(4-nitrophenyl)-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447389
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55784998
N'-(4-bromobenzoyl)-1-(4-nitrophenyl)pyrazole-4-carbohydrazide
CID 78883917
N-[3-(2-fluoro-N-methylanilino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55907257
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
1-(4-nitrophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide
CID 55759261
3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803355
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide (CID 55803139) is 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide is O=C(NCCOc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide?
The InChIKey is HXOUPXNIBPDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)14-1-7-17(8-2-14)30-10-9-23-18(27)13-11-24-25(12-13)15-3-5-16(6-4-15)26(28)29/h1-8,11-12H,9-10H2,(H,23,27).
What are the key properties of 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide?
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55803139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).