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

C25H27N5O3 — CID 20961043

IUPAC3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-16-5-9-19(10-6-16)30-24-23(17(2)28-30)27-21(25(32)29(24)3)13-14-22(31)26-15-18-7-11-20(33-4)12-8-18/h5-12H,13-15H2,1-4H3,(H,26,31)
InChIKeyIGNHYTYHGFMCLB-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.99
Rot. Bonds7

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

3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 20961043) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID20961043
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-16-5-9-19(10-6-16)30-24-23(17(2)28-30)27-21(25(32)29(24)3)13-14-22(31)26-15-18-7-11-20(33-4)12-8-18/h5-12H,13-15H2,1-4H3,(H,26,31)
InChIKeyIGNHYTYHGFMCLB-UHFFFAOYSA-N
XLogP2.99
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 20961043) is 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)cc1.
What is the InChIKey of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is IGNHYTYHGFMCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16-5-9-19(10-6-16)30-24-23(17(2)28-30)27-21(25(32)29(24)3)13-14-22(31)26-15-18-7-11-20(33-4)12-8-18/h5-12H,13-15H2,1-4H3,(H,26,31).
What are the key properties of 3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 445.52 g/mol, XLogP of 2.99, 7 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-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 20961043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).