1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one

C19H11F3N4O3 — CID 154270894

IUPAC1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)16-11-18(27)25-17(23-16)10-15(12-4-2-1-3-5-12)24(25)13-6-8-14(9-7-13)26(28)29/h1-11H
InChIKeyZENRKRXEBVRBKC-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.08
Rot. Bonds3

About 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one

1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 154270894) has the molecular formula C19H11F3N4O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID154270894
Molecular FormulaC19H11F3N4O3
Molecular Weight400.32 g/mol
Exact Mass400.08
IUPAC Name1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n12
InChIInChI=1S/C19H11F3N4O3/c20-19(21,22)16-11-18(27)25-17(23-16)10-15(12-4-2-1-3-5-12)24(25)13-6-8-14(9-7-13)26(28)29/h1-11H
InChIKeyZENRKRXEBVRBKC-UHFFFAOYSA-N
XLogP4.08
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.08
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

1-(4-chlorophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 154339342
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
2,3-diphenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 59120436
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
2-(4-nitrophenyl)-6-phenyl-4,4-bis(trifluoromethyl)-1,3,5-dioxazine
CID 12540831
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
2-methyl-4-(4-nitrophenyl)-6-(trifluoromethyl)pyrimidine
CID 154708173
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
1-(4-nitrophenyl)-2-phenylquinolin-4-one
CID 44632197
2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 69324468

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 154270894) is 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)n12.
What is the InChIKey of 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZENRKRXEBVRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3/c20-19(21,22)16-11-18(27)25-17(23-16)10-15(12-4-2-1-3-5-12)24(25)13-6-8-14(9-7-13)26(28)29/h1-11H.
What are the key properties of 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one?
1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 400.32 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-phenyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154270894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).