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

C17H6F7N3OS — CID 51357364

IUPAC5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3cccs3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C17H6F7N3OS/c18-7-4-6(12(19)14(21)13(7)20)8-5-10(28)27-16(25-8)11(9-2-1-3-29-9)15(26-27)17(22,23)24/h1-5,26H
InChIKeySINIMQRJADFBSV-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.99
Rot. Bonds2

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

5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 51357364) has the molecular formula C17H6F7N3OS and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID51357364
Molecular FormulaC17H6F7N3OS
Molecular Weight433.31 g/mol
Exact Mass433.01
IUPAC Name5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3cccs3)c(C(F)(F)F)[nH]n12
InChIInChI=1S/C17H6F7N3OS/c18-7-4-6(12(19)14(21)13(7)20)8-5-10(28)27-16(25-8)11(9-2-1-3-29-9)15(26-27)17(22,23)24/h1-5,26H
InChIKeySINIMQRJADFBSV-UHFFFAOYSA-N
XLogP4.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 51357364) is 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2cc(F)c(F)c(F)c2F)nc2c(-c3cccs3)c(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SINIMQRJADFBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F7N3OS/c18-7-4-6(12(19)14(21)13(7)20)8-5-10(28)27-16(25-8)11(9-2-1-3-29-9)15(26-27)17(22,23)24/h1-5,26H.
What are the key properties of 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 433.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5-tetrafluorophenyl)-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51357364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).