7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H11F3N4O2 — CID 171806627

IUPAC7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccc3)nn2c(=O)[nH]1
InChIInChI=1S/C20H11F3N4O2/c1-2-8-29-19-24-18-15(12-9-13(21)16(23)14(22)10-12)17(11-6-4-3-5-7-11)26-27(18)20(28)25-19/h1,3-7,9-10H,8H2,(H,24,25,28)
InChIKeyNQHCVGLOUKBYHJ-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.18
Rot. Bonds4

About 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806627) has the molecular formula C20H11F3N4O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806627
Molecular FormulaC20H11F3N4O2
Molecular Weight396.33 g/mol
Exact Mass396.08
IUPAC Name7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccc3)nn2c(=O)[nH]1
InChIInChI=1S/C20H11F3N4O2/c1-2-8-29-19-24-18-15(12-9-13(21)16(23)14(22)10-12)17(11-6-4-3-5-7-11)26-27(18)20(28)25-19/h1,3-7,9-10H,8H2,(H,24,25,28)
InChIKeyNQHCVGLOUKBYHJ-UHFFFAOYSA-N
XLogP3.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl N-[1-(3-fluorophenyl)-3-phenylpyrazol-5-yl]carbamate
CID 71959019
isopropyl N-[1-(3-fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]carbamate
CID 71959020
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
(4-Fluoro-1,3-diphenylpyrazol-5-yl)urea
CID 126548047
2-Butyl-7-(4-fluorophenyl)-pyrazolo[1,5-a][1,3,5]-triazin-4(1H)-one
CID 136134131
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)-7-methylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949738
7-[1-(3-fluoro-4-phenylphenyl)ethyl]-1H-pyrazolo[1,5-a][1,3,5]triazine-2,4-dione
CID 139984492
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(3-chloro-4,5-difluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806548
8-(2-fluorophenyl)-7-methyl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806549

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806627) is 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCOc1nc2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccc3)nn2c(=O)[nH]1.
What is the InChIKey of 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is NQHCVGLOUKBYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O2/c1-2-8-29-19-24-18-15(12-9-13(21)16(23)14(22)10-12)17(11-6-4-3-5-7-11)26-27(18)20(28)25-19/h1,3-7,9-10H,8H2,(H,24,25,28).
What are the key properties of 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 396.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2-prop-2-ynoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).