1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

C20H18F3N3O4 — CID 4206651

IUPAC1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18F3N3O4/c1-2-13-3-7-15(8-4-13)19(28)12-17(20(21,22)23)24-25(19)18(27)11-14-5-9-16(10-6-14)26(29)30/h3-10,28H,2,11-12H2,1H3
InChIKeyDJIHXHYPPBWYFO-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.70
Rot. Bonds5

About 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone

1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 4206651) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID4206651
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H18F3N3O4/c1-2-13-3-7-15(8-4-13)19(28)12-17(20(21,22)23)24-25(19)18(27)11-14-5-9-16(10-6-14)26(29)30/h3-10,28H,2,11-12H2,1H3
InChIKeyDJIHXHYPPBWYFO-UHFFFAOYSA-N
XLogP3.70
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone (CID 4206651) is 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is CCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is DJIHXHYPPBWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-2-13-3-7-15(8-4-13)19(28)12-17(20(21,22)23)24-25(19)18(27)11-14-5-9-16(10-6-14)26(29)30/h3-10,28H,2,11-12H2,1H3.
What are the key properties of 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone?
1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 421.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 4206651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).