3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile

C23H21N5O2 — CID 112828485

IUPAC3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CCCOc4cccc(C#N)c4)cnc32)c1
InChIInChI=1S/C23H21N5O2/c1-16-9-17(2)11-19(10-16)28-22-21(14-26-28)23(29)27(15-25-22)7-4-8-30-20-6-3-5-18(12-20)13-24/h3,5-6,9-12,14-15H,4,7-8H2,1-2H3
InChIKeyYSQRUZIKQUSPJG-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.54
Rot. Bonds6

About 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile

3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile (PubChem CID 112828485) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile
PubChem CID112828485
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CCCOc4cccc(C#N)c4)cnc32)c1
InChIInChI=1S/C23H21N5O2/c1-16-9-17(2)11-19(10-16)28-22-21(14-26-28)23(29)27(15-25-22)7-4-8-30-20-6-3-5-18(12-20)13-24/h3,5-6,9-12,14-15H,4,7-8H2,1-2H3
InChIKeyYSQRUZIKQUSPJG-UHFFFAOYSA-N
XLogP3.54
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile (CID 112828485) is 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile is Cc1cc(C)cc(-n2ncc3c(=O)n(CCCOc4cccc(C#N)c4)cnc32)c1.
What is the InChIKey of 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile?
The InChIKey is YSQRUZIKQUSPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-9-17(2)11-19(10-16)28-22-21(14-26-28)23(29)27(15-25-22)7-4-8-30-20-6-3-5-18(12-20)13-24/h3,5-6,9-12,14-15H,4,7-8H2,1-2H3.
What are the key properties of 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile?
3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile has a molecular weight of 399.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile is sourced from PubChem (CID 112828485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).