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

C20H13Cl2F3N4O — CID 11374417

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C20H13Cl2F3N4O/c1-11-26-16-17(19(30)28(11)10-20(23,24)25)27-29(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3
InChIKeyIXMNBHPNQQLFMV-UHFFFAOYSA-N
MW453.25 g/mol
LogP5.43
Rot. Bonds3

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

2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 11374417) has the molecular formula C20H13Cl2F3N4O and a molecular weight of 453.25 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID11374417
Molecular FormulaC20H13Cl2F3N4O
Molecular Weight453.25 g/mol
Exact Mass452.04
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C20H13Cl2F3N4O/c1-11-26-16-17(19(30)28(11)10-20(23,24)25)27-29(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3
InChIKeyIXMNBHPNQQLFMV-UHFFFAOYSA-N
XLogP5.43
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 55.43
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-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one (CID 11374417) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-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-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is Cc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is IXMNBHPNQQLFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O/c1-11-26-16-17(19(30)28(11)10-20(23,24)25)27-29(15-5-3-2-4-14(15)22)18(16)12-6-8-13(21)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 453.25 g/mol, XLogP of 5.43, 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)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 11374417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).