1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

C18H13ClN4O — CID 11244612

IUPAC1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(Cc3ccccc3)c2nc(Cl)n1-c1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-18-21-16-15(17(24)23(18)14-9-5-2-6-10-14)11-20-22(16)12-13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyBREMBBXUHQPMDN-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.28
Rot. Bonds3

About 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 11244612) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID11244612
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(Cc3ccccc3)c2nc(Cl)n1-c1ccccc1
InChIInChI=1S/C18H13ClN4O/c19-18-21-16-15(17(24)23(18)14-9-5-2-6-10-14)11-20-22(16)12-13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyBREMBBXUHQPMDN-UHFFFAOYSA-N
XLogP3.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 11244612) is 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(Cc3ccccc3)c2nc(Cl)n1-c1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BREMBBXUHQPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-18-21-16-15(17(24)23(18)14-9-5-2-6-10-14)11-20-22(16)12-13-7-3-1-4-8-13/h1-11H,12H2.
What are the key properties of 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 336.78 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 11244612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).