N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide

C21H19F3N4O3 — CID 55762432

IUPACN-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-26(14-17-6-4-5-9-19(17)28(30)31)20(29)11-10-16-12-25-27(13-16)18-7-2-1-3-8-18/h1-9,12-13H,10-11,14-15H2
InChIKeyYFSPICSUGJNCNH-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.30
Rot. Bonds8

About N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide

N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 55762432) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID55762432
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-26(14-17-6-4-5-9-19(17)28(30)31)20(29)11-10-16-12-25-27(13-16)18-7-2-1-3-8-18/h1-9,12-13H,10-11,14-15H2
InChIKeyYFSPICSUGJNCNH-UHFFFAOYSA-N
XLogP4.30
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.30
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-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(1-phenylpyrazol-4-yl)propanamide
CID 111542921
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762365
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
N-methyl-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 87014713
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55873967
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 24515240
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
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 N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 55762432) is N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCc1cnn(-c2ccccc2)c1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is YFSPICSUGJNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)15-26(14-17-6-4-5-9-19(17)28(30)31)20(29)11-10-16-12-25-27(13-16)18-7-2-1-3-8-18/h1-9,12-13H,10-11,14-15H2.
What are the key properties of N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide?
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 432.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 55762432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).