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

C12H10F3N3O4 — CID 2845021

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyPHXIYXXOGCLJBZ-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.07
Rot. Bonds2

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 2845021) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID2845021
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3
InChIKeyPHXIYXXOGCLJBZ-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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 [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 2845021) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is PHXIYXXOGCLJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-7-6-11(20,12(13,14)15)17(16-7)10(19)8-2-4-9(5-3-8)18(21)22/h2-5,20H,6H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 317.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2845021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).