5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C30H27ClN6O — CID 174635721

IUPAC5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2nc3c(c(N4C=CN(C)C4)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27ClN6O/c1-20(2)21-9-11-22(12-10-21)27-32-28-26(30(38)36(27)24-15-13-23(31)14-16-24)29(35-18-17-34(3)19-35)33-37(28)25-7-5-4-6-8-25/h4-18,20H,19H2,1-3H3
InChIKeyPKEDXFVPSRIPDD-UHFFFAOYSA-N
MW523.04 g/mol
LogP6.20
Rot. Bonds5

About 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 174635721) has the molecular formula C30H27ClN6O and a molecular weight of 523.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID174635721
Molecular FormulaC30H27ClN6O
Molecular Weight523.04 g/mol
Exact Mass522.19
IUPAC Name5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2nc3c(c(N4C=CN(C)C4)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H27ClN6O/c1-20(2)21-9-11-22(12-10-21)27-32-28-26(30(38)36(27)24-15-13-23(31)14-16-24)29(35-18-17-34(3)19-35)33-37(28)25-7-5-4-6-8-25/h4-18,20H,19H2,1-3H3
InChIKeyPKEDXFVPSRIPDD-UHFFFAOYSA-N
XLogP6.20
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.04
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 174635721) is 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1ccc(-c2nc3c(c(N4C=CN(C)C4)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PKEDXFVPSRIPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O/c1-20(2)21-9-11-22(12-10-21)27-32-28-26(30(38)36(27)24-15-13-23(31)14-16-24)29(35-18-17-34(3)19-35)33-37(28)25-7-5-4-6-8-25/h4-18,20H,19H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 523.04 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(3-methyl-2H-imidazol-1-yl)-1-phenyl-6-(4-propan-2-ylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 174635721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).