2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone

C12H10F3N3O4 — CID 4646210

IUPAC2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)12(13,14)15)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyGHCAEQMMEHGEOV-UHFFFAOYSA-N
MW317.22 g/mol
LogP1.91
Rot. Bonds2

About 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone

2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 4646210) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone
PubChem CID4646210
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)12(13,14)15)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyGHCAEQMMEHGEOV-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 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone (CID 4646210) is 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)C(F)(F)F)C(O)(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is GHCAEQMMEHGEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-7-6-11(20,17(16-7)10(19)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 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone?
2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-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 2,2,2-trifluoro-1-[5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 4646210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).