2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one

C20H12Cl2F3N3O — CID 11647816

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1ccnc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n(CC(F)(F)F)n12
InChIInChI=1S/C20H12Cl2F3N3O/c21-13-7-5-12(6-8-13)17-18(14-3-1-2-4-15(14)22)27(11-20(23,24)25)28-16(29)9-10-26-19(17)28/h1-10H,11H2
InChIKeyNOIBMRPMXOZSQR-UHFFFAOYSA-N
MW438.24 g/mol
LogP5.70
Rot. Bonds3

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 11647816) has the molecular formula C20H12Cl2F3N3O and a molecular weight of 438.24 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID11647816
Molecular FormulaC20H12Cl2F3N3O
Molecular Weight438.24 g/mol
Exact Mass437.03
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1ccnc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n(CC(F)(F)F)n12
InChIInChI=1S/C20H12Cl2F3N3O/c21-13-7-5-12(6-8-13)17-18(14-3-1-2-4-15(14)22)27(11-20(23,24)25)28-16(29)9-10-26-19(17)28/h1-10H,11H2
InChIKeyNOIBMRPMXOZSQR-UHFFFAOYSA-N
XLogP5.70
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one (CID 11647816) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one is O=c1ccnc2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)n(CC(F)(F)F)n12.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NOIBMRPMXOZSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3N3O/c21-13-7-5-12(6-8-13)17-18(14-3-1-2-4-15(14)22)27(11-20(23,24)25)28-16(29)9-10-26-19(17)28/h1-10H,11H2.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 438.24 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 11647816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).