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

C27H33N5O — CID 59722905

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

2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722905) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 59722905
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCCC1CCC(c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)CC1
• InChI: InChI=1S/C27H33N5O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-28-15-14-23(30-26)24-18-25-27(33)29-16-17-32(25)31-24/h10-15,18-20H,2-9,16-17H2,1H3,(H,29,33)
• InChIKey: WQOOGNFAAZNOHT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.60
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-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722905) is 2-[2-[4-(4-pentylcyclohexyl)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-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCCCC1CCC(c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)CC1.

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

The InChIKey is WQOOGNFAAZNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-28-15-14-23(30-26)24-18-25-27(33)29-16-17-32(25)31-24/h10-15,18-20H,2-9,16-17H2,1H3,(H,29,33).

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

2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 443.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).