3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C30H32N4O3 — CID 118408190

About 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118408190) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 118408190
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(CCO)CC4)cc2)cc1
• InChI: InChI=1S/C30H32N4O3/c1-3-21(2)23-6-4-22(5-7-23)20-37-26-10-8-24(9-11-26)27-28(25-12-14-31-15-13-25)32-34-17-16-33(18-19-35)30(36)29(27)34/h4-15,21,35H,3,16-20H2,1-2H3
• InChIKey: ICDRAGJSDUTWFW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118408190) is 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(CCO)CC4)cc2)cc1.

What is the InChIKey of 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is ICDRAGJSDUTWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-3-21(2)23-6-4-22(5-7-23)20-37-26-10-8-24(9-11-26)27-28(25-12-14-31-15-13-25)32-34-17-16-33(18-19-35)30(36)29(27)34/h4-15,21,35H,3,16-20H2,1-2H3.

What are the key properties of 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 496.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118408190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).