7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C27H32N4O3 — CID 137444123

About 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 137444123) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 137444123
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCC1CN(Cc2ccc(/C=N/C)cc2)C(=O)c2cc(-c3ccc(OC)c(CO)c3)nn21
• InChI: InChI=1S/C27H32N4O3/c1-4-5-6-23-17-30(16-20-9-7-19(8-10-20)15-28-2)27(33)25-14-24(29-31(23)25)21-11-12-26(34-3)22(13-21)18-32/h7-15,23,32H,4-6,16-18H2,1-3H3/b28-15+
• InChIKey: PSMIXUVPGUQYOK-RWPZCVJISA-N
• XLogP: 4.49
• TPSA: 79.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 137444123) is 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CCCCC1CN(Cc2ccc(/C=N/C)cc2)C(=O)c2cc(-c3ccc(OC)c(CO)c3)nn21.

What is the InChIKey of 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is PSMIXUVPGUQYOK-RWPZCVJISA-N. The full InChI is InChI=1S/C27H32N4O3/c1-4-5-6-23-17-30(16-20-9-7-19(8-10-20)15-28-2)27(33)25-14-24(29-31(23)25)21-11-12-26(34-3)22(13-21)18-32/h7-15,23,32H,4-6,16-18H2,1-3H3/b28-15+.

What are the key properties of 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?

7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 460.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[[4-(methyliminomethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 137444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).