N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide

C25H27N5O4 — CID 20919842

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-15-6-9-19(10-7-15)30-17(3)23-16(2)27-29(25(32)24(23)28-30)14-22(31)26-13-18-8-11-20(33-4)21(12-18)34-5/h6-12H,13-14H2,1-5H3,(H,26,31)
InChIKeyWDWRZXSRWCFCKK-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.84
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide (PubChem CID 20919842) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
PubChem CID20919842
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC
InChIInChI=1S/C25H27N5O4/c1-15-6-9-19(10-7-15)30-17(3)23-16(2)27-29(25(32)24(23)28-30)14-22(31)26-13-18-8-11-20(33-4)21(12-18)34-5/h6-12H,13-14H2,1-5H3,(H,26,31)
InChIKeyWDWRZXSRWCFCKK-UHFFFAOYSA-N
XLogP2.84
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide (CID 20919842) is N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide is COc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide?
The InChIKey is WDWRZXSRWCFCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-6-9-19(10-7-15)30-17(3)23-16(2)27-29(25(32)24(23)28-30)14-22(31)26-13-18-8-11-20(33-4)21(12-18)34-5/h6-12H,13-14H2,1-5H3,(H,26,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide has a molecular weight of 461.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide is sourced from PubChem (CID 20919842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).