3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H19Cl2N5O — CID 135620987

IUPAC3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2NC(=O)CC3c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H19Cl2N5O/c1-13-11-14(2)28-24(27-13)31-23-21(22(30-31)16-5-9-18(26)10-6-16)19(12-20(32)29-23)15-3-7-17(25)8-4-15/h3-11,19H,12H2,1-2H3,(H,29,32)
InChIKeyRVEDWZBJSGPBLQ-UHFFFAOYSA-N
MW464.36 g/mol
LogP5.73
Rot. Bonds3

About 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135620987) has the molecular formula C24H19Cl2N5O and a molecular weight of 464.36 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135620987
Molecular FormulaC24H19Cl2N5O
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2NC(=O)CC3c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H19Cl2N5O/c1-13-11-14(2)28-24(27-13)31-23-21(22(30-31)16-5-9-18(26)10-6-16)19(12-20(32)29-23)15-3-7-17(25)8-4-15/h3-11,19H,12H2,1-2H3,(H,29,32)
InChIKeyRVEDWZBJSGPBLQ-UHFFFAOYSA-N
XLogP5.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135620987) is 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cc(C)nc(-n2nc(-c3ccc(Cl)cc3)c3c2NC(=O)CC3c2ccc(Cl)cc2)n1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is RVEDWZBJSGPBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O/c1-13-11-14(2)28-24(27-13)31-23-21(22(30-31)16-5-9-18(26)10-6-16)19(12-20(32)29-23)15-3-7-17(25)8-4-15/h3-11,19H,12H2,1-2H3,(H,29,32).
What are the key properties of 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 464.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135620987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).