1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one

C15H14F3N3O4 — CID 158271604

IUPAC1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one
SMILESCn1c(CCCC(=O)C(F)(F)F)c([N+](=O)[O-])c(=O)n1-c1ccccc1
InChIInChI=1S/C15H14F3N3O4/c1-19-11(8-5-9-12(22)15(16,17)18)13(21(24)25)14(23)20(19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyUSGSDNQDMVFGTI-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.54
Rot. Bonds6

About 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one

1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one (PubChem CID 158271604) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one.

Molecular Properties

Compound Name1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one
PubChem CID158271604
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one
SMILESCn1c(CCCC(=O)C(F)(F)F)c([N+](=O)[O-])c(=O)n1-c1ccccc1
InChIInChI=1S/C15H14F3N3O4/c1-19-11(8-5-9-12(22)15(16,17)18)13(21(24)25)14(23)20(19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyUSGSDNQDMVFGTI-UHFFFAOYSA-N
XLogP2.54
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 174506740
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CID 118337000
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CID 134105729
4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
CID 119122693
[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
CID 125475994
2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide
CID 118332106
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 24669626
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
CID 69003640
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one?
The IUPAC name of 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one (CID 158271604) is 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one.
What is the SMILES notation for 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one?
The canonical SMILES for 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one is Cn1c(CCCC(=O)C(F)(F)F)c([N+](=O)[O-])c(=O)n1-c1ccccc1.
What is the InChIKey of 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one?
The InChIKey is USGSDNQDMVFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-19-11(8-5-9-12(22)15(16,17)18)13(21(24)25)14(23)20(19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one?
1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one has a molecular weight of 357.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one is sourced from PubChem (CID 158271604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).