3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide

C27H31N5O3 — CID 20961095

About 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide

3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide (PubChem CID 20961095) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
• PubChem CID: 20961095
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
• SMILES: Cc1ccc(-n2nc(C)c3nc(CCC(=O)NCc4ccc(OC(C)C)cc4)c(=O)n(C)c32)cc1
• InChI: InChI=1S/C27H31N5O3/c1-17(2)35-22-12-8-20(9-13-22)16-28-24(33)15-14-23-27(34)31(5)26-25(29-23)19(4)30-32(26)21-10-6-18(3)7-11-21/h6-13,17H,14-16H2,1-5H3,(H,28,33)
• InChIKey: MVYQUSLLZLFPHI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?

The IUPAC name of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide (CID 20961095) is 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide is Cc1ccc(-n2nc(C)c3nc(CCC(=O)NCc4ccc(OC(C)C)cc4)c(=O)n(C)c32)cc1.

What is the InChIKey of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?

The InChIKey is MVYQUSLLZLFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-17(2)35-22-12-8-20(9-13-22)16-28-24(33)15-14-23-27(34)31(5)26-25(29-23)19(4)30-32(26)21-10-6-18(3)7-11-21/h6-13,17H,14-16H2,1-5H3,(H,28,33).

What are the key properties of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide?

3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide has a molecular weight of 473.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide is sourced from PubChem (CID 20961095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).