N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide

C24H23N5O4 — CID 16846703

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c32)c(C)c1
InChIInChI=1S/C24H23N5O4/c1-14-4-6-19(15(2)8-14)29-23-18(11-26-29)16(3)27-28(24(23)31)12-22(30)25-10-17-5-7-20-21(9-17)33-13-32-20/h4-9,11H,10,12-13H2,1-3H3,(H,25,30)
InChIKeyBEDYDBSHMRWYHT-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.55
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide (PubChem CID 16846703) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
PubChem CID16846703
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
SMILESCc1ccc(-n2ncc3c(C)nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c32)c(C)c1
InChIInChI=1S/C24H23N5O4/c1-14-4-6-19(15(2)8-14)29-23-18(11-26-29)16(3)27-28(24(23)31)12-22(30)25-10-17-5-7-20-21(9-17)33-13-32-20/h4-9,11H,10,12-13H2,1-3H3,(H,25,30)
InChIKeyBEDYDBSHMRWYHT-UHFFFAOYSA-N
XLogP2.55
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide (CID 16846703) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide is Cc1ccc(-n2ncc3c(C)nn(CC(=O)NCc4ccc5c(c4)OCO5)c(=O)c32)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide?
The InChIKey is BEDYDBSHMRWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-4-6-19(15(2)8-14)29-23-18(11-26-29)16(3)27-28(24(23)31)12-22(30)25-10-17-5-7-20-21(9-17)33-13-32-20/h4-9,11H,10,12-13H2,1-3H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide has a molecular weight of 445.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide is sourced from PubChem (CID 16846703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).