3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H8F7N3O — CID 51357088

IUPAC3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H8F7N3O/c20-10-6-9(14(21)16(23)15(10)22)11-7-12(30)29-18(27-11)13(8-4-2-1-3-5-8)17(28-29)19(24,25)26/h1-7,28H
InChIKeyLFKRCFSRIIHXRX-UHFFFAOYSA-N
MW427.28 g/mol
LogP4.93
Rot. Bonds2

About 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 51357088) has the molecular formula C19H8F7N3O and a molecular weight of 427.28 g/mol. Its IUPAC name is 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID51357088
Molecular FormulaC19H8F7N3O
Molecular Weight427.28 g/mol
Exact Mass427.06
IUPAC Name3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C19H8F7N3O/c20-10-6-9(14(21)16(23)15(10)22)11-7-12(30)29-18(27-11)13(8-4-2-1-3-5-8)17(28-29)19(24,25)26/h1-7,28H
InChIKeyLFKRCFSRIIHXRX-UHFFFAOYSA-N
XLogP4.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 51357088) is 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3ccccc3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LFKRCFSRIIHXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F7N3O/c20-10-6-9(14(21)16(23)15(10)22)11-7-12(30)29-18(27-11)13(8-4-2-1-3-5-8)17(28-29)19(24,25)26/h1-7,28H.
What are the key properties of 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 427.28 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(2,3,4,5-tetrafluorophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51357088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).