2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one

C21H15Cl2F3N4O — CID 11202164

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C21H15Cl2F3N4O/c1-2-16-27-17-18(20(31)29(16)11-21(24,25)26)28-30(15-6-4-3-5-14(15)23)19(17)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3
InChIKeyKYINRGKLNGUUGA-UHFFFAOYSA-N
MW467.28 g/mol
LogP5.68
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one

2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 11202164) has the molecular formula C21H15Cl2F3N4O and a molecular weight of 467.28 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID11202164
Molecular FormulaC21H15Cl2F3N4O
Molecular Weight467.28 g/mol
Exact Mass466.06
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C21H15Cl2F3N4O/c1-2-16-27-17-18(20(31)29(16)11-21(24,25)26)28-30(15-6-4-3-5-14(15)23)19(17)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3
InChIKeyKYINRGKLNGUUGA-UHFFFAOYSA-N
XLogP5.68
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.28
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (CID 11202164) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is CCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KYINRGKLNGUUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N4O/c1-2-16-27-17-18(20(31)29(16)11-21(24,25)26)28-30(15-6-4-3-5-14(15)23)19(17)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 467.28 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-ethyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 11202164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).