2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C17H12F3N3O3 — CID 86805905

IUPAC2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)16(24)22-15(11-5-2-1-3-6-11)10-14(21-22)12-7-4-8-13(9-12)23(25)26/h1-9,15H,10H2
InChIKeyGCWWSNSXTGXLTE-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.83
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 86805905) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID86805905
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESO=C(N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c18-17(19,20)16(24)22-15(11-5-2-1-3-6-11)10-14(21-22)12-7-4-8-13(9-12)23(25)26/h1-9,15H,10H2
InChIKeyGCWWSNSXTGXLTE-UHFFFAOYSA-N
XLogP3.83
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
2,2,2-trifluoro-1-[(3S)-3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8007184
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1291955
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 86805905) is 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is O=C(N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is GCWWSNSXTGXLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c18-17(19,20)16(24)22-15(11-5-2-1-3-6-11)10-14(21-22)12-7-4-8-13(9-12)23(25)26/h1-9,15H,10H2.
What are the key properties of 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 363.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 86805905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).