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

C19H11Cl2F3N4O — CID 11247638

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F
InChIInChI=1S/C19H11Cl2F3N4O/c20-12-7-5-11(6-8-12)17-15-16(18(29)27(10-25-15)9-19(22,23)24)26-28(17)14-4-2-1-3-13(14)21/h1-8,10H,9H2
InChIKeyKRDSFDHCRNWEMI-UHFFFAOYSA-N
MW439.22 g/mol
LogP5.12
Rot. Bonds3

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

2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 11247638) has the molecular formula C19H11Cl2F3N4O and a molecular weight of 439.22 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID11247638
Molecular FormulaC19H11Cl2F3N4O
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESO=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F
InChIInChI=1S/C19H11Cl2F3N4O/c20-12-7-5-11(6-8-12)17-15-16(18(29)27(10-25-15)9-19(22,23)24)26-28(17)14-4-2-1-3-13(14)21/h1-8,10H,9H2
InChIKeyKRDSFDHCRNWEMI-UHFFFAOYSA-N
XLogP5.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.22
LogP ≤ 55.12
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)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (CID 11247638) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KRDSFDHCRNWEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N4O/c20-12-7-5-11(6-8-12)17-15-16(18(29)27(10-25-15)9-19(22,23)24)26-28(17)14-4-2-1-3-13(14)21/h1-8,10H,9H2.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 439.22 g/mol, XLogP of 5.12, 3 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)-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 11247638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).