1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one

C16H17ClN4O — CID 3240673

IUPAC1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H17ClN4O/c1-11(2)7-8-20-10-18-15-14(16(20)22)9-19-21(15)13-5-3-12(17)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyQWVMMKVTHULFRI-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.28
Rot. Bonds4

About 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one

1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3240673) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3240673
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H17ClN4O/c1-11(2)7-8-20-10-18-15-14(16(20)22)9-19-21(15)13-5-3-12(17)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyQWVMMKVTHULFRI-UHFFFAOYSA-N
XLogP3.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
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-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 3240673) is 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one is CC(C)CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QWVMMKVTHULFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-11(2)7-8-20-10-18-15-14(16(20)22)9-19-21(15)13-5-3-12(17)4-6-13/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.79 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3240673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).