5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C15H11F3N4O3 — CID 82273557

IUPAC5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc([N+](=O)[O-])cc3)c[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C15H11F3N4O3/c1-8-11(6-15(16,17)18)14(23)21-13(20-8)12(7-19-21)9-2-4-10(5-3-9)22(24)25/h2-5,7,19H,6H2,1H3
InChIKeyIYXRGBBOXUWANN-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.01
Rot. Bonds3

About 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82273557) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82273557
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc([N+](=O)[O-])cc3)c[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C15H11F3N4O3/c1-8-11(6-15(16,17)18)14(23)21-13(20-8)12(7-19-21)9-2-4-10(5-3-9)22(24)25/h2-5,7,19H,6H2,1H3
InChIKeyIYXRGBBOXUWANN-UHFFFAOYSA-N
XLogP3.01
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.01
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-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82273557) is 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(-c3ccc([N+](=O)[O-])cc3)c[nH]n2c(=O)c1CC(F)(F)F.
What is the InChIKey of 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IYXRGBBOXUWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c1-8-11(6-15(16,17)18)14(23)21-13(20-8)12(7-19-21)9-2-4-10(5-3-9)22(24)25/h2-5,7,19H,6H2,1H3.
What are the key properties of 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 352.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).