2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C30H33N5O — CID 59723461

About 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723461) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 59723461
• Molecular Formula: C30H33N5O
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.27
• IUPAC Name: 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCCCCCc1ccc(-c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)cc1
• InChI: InChI=1S/C30H33N5O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29-31-18-17-26(33-29)27-21-28-30(36)32-19-20-35(28)34-27/h9-18,21H,2-8,19-20H2,1H3,(H,32,36)
• InChIKey: AUQVDHRQSATOGT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723461) is 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCCCCCCc1ccc(-c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)cc1.

What is the InChIKey of 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is AUQVDHRQSATOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)29-31-18-17-26(33-29)27-21-28-30(36)32-19-20-35(28)34-27/h9-18,21H,2-8,19-20H2,1H3,(H,32,36).

What are the key properties of 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 479.63 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).