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

C24H25N5O2S — CID 20919852

IUPAC2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-5-9-19(10-6-15)29-17(3)22-16(2)26-28(24(31)23(22)27-29)14-21(30)25-13-18-7-11-20(32-4)12-8-18/h5-12H,13-14H2,1-4H3,(H,25,30)
InChIKeyQHMHMPIRNKWEFL-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.55
Rot. Bonds6

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

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 20919852) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID20919852
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIInChI=1S/C24H25N5O2S/c1-15-5-9-19(10-6-15)29-17(3)22-16(2)26-28(24(31)23(22)27-29)14-21(30)25-13-18-7-11-20(32-4)12-8-18/h5-12H,13-14H2,1-4H3,(H,25,30)
InChIKeyQHMHMPIRNKWEFL-UHFFFAOYSA-N
XLogP3.55
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 20919852) is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1.
What is the InChIKey of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is QHMHMPIRNKWEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-5-9-19(10-6-15)29-17(3)22-16(2)26-28(24(31)23(22)27-29)14-21(30)25-13-18-7-11-20(32-4)12-8-18/h5-12H,13-14H2,1-4H3,(H,25,30).
What are the key properties of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 20919852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).