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

C26H31N5O — CID 59722849

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

2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59722849) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 59722849
• Molecular Formula: C26H31N5O
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.25
• IUPAC Name: 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCC1CCC(c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)CC1
• InChI: InChI=1S/C26H31N5O/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)25-27-14-13-22(29-25)23-17-24-26(32)28-15-16-31(24)30-23/h9-14,17-19H,2-8,15-16H2,1H3,(H,28,32)
• InChIKey: DEYAEPDULJLBAN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59722849) is 2-[2-[4-(4-butylcyclohexyl)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-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCCC1CCC(c2ccc(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2)CC1.

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

The InChIKey is DEYAEPDULJLBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)25-27-14-13-22(29-25)23-17-24-26(32)28-15-16-31(24)30-23/h9-14,17-19H,2-8,15-16H2,1H3,(H,28,32).

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

2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 429.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59722849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).