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

C12H10F3N3O4 — CID 2857555

IUPAC1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10F3N3O4/c1-7(19)17-11(20,6-10(16-17)12(13,14)15)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyPCHAIJWXQSOEDZ-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.91
Rot. Bonds2

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

1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 2857555) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID2857555
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10F3N3O4/c1-7(19)17-11(20,6-10(16-17)12(13,14)15)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyPCHAIJWXQSOEDZ-UHFFFAOYSA-N
XLogP1.91
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 51.91
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-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 2857555) is 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is PCHAIJWXQSOEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-7(19)17-11(20,6-10(16-17)12(13,14)15)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3.
What are the key properties of 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 317.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 2857555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).