1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C19H14F4N4O3 — CID 112831048

IUPAC1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(c1ccn(-c2ccc(F)cc2)n1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C19H14F4N4O3/c20-14-5-7-15(8-6-14)26-10-9-16(24-26)18(28)25(12-19(21,22)23)11-13-3-1-2-4-17(13)27(29)30/h1-10H,11-12H2
InChIKeyJVZVCRCXRHOOCS-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.12
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 112831048) has the molecular formula C19H14F4N4O3 and a molecular weight of 422.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID112831048
Molecular FormulaC19H14F4N4O3
Molecular Weight422.34 g/mol
Exact Mass422.10
IUPAC Name1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(c1ccn(-c2ccc(F)cc2)n1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C19H14F4N4O3/c20-14-5-7-15(8-6-14)26-10-9-16(24-26)18(28)25(12-19(21,22)23)11-13-3-1-2-4-17(13)27(29)30/h1-10H,11-12H2
InChIKeyJVZVCRCXRHOOCS-UHFFFAOYSA-N
XLogP4.12
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
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

1-phenyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 52638173
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
N-[(4-fluorophenyl)methyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 126809877
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762267
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
1-(4-fluorophenyl)-N,5-dimethyl-N-[(2-nitrophenyl)methyl]pyrazole-4-carboxamide
CID 46413058
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
CID 55664519
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 112831048) is 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is O=C(c1ccn(-c2ccc(F)cc2)n1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is JVZVCRCXRHOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O3/c20-14-5-7-15(8-6-14)26-10-9-16(24-26)18(28)25(12-19(21,22)23)11-13-3-1-2-4-17(13)27(29)30/h1-10H,11-12H2.
What are the key properties of 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 422.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 112831048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).