N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

C26H27N5O4 — CID 20919917

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1
InChIInChI=1S/C26H27N5O4/c1-16-6-9-20(10-7-16)31-18(3)24-17(2)28-30(26(33)25(24)29-31)12-4-5-23(32)27-14-19-8-11-21-22(13-19)35-15-34-21/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32)
InChIKeyFIMSZJNGUDQXMA-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.33
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (PubChem CID 20919917) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
PubChem CID20919917
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1
InChIInChI=1S/C26H27N5O4/c1-16-6-9-20(10-7-16)31-18(3)24-17(2)28-30(26(33)25(24)29-31)12-4-5-23(32)27-14-19-8-11-21-22(13-19)35-15-34-21/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32)
InChIKeyFIMSZJNGUDQXMA-UHFFFAOYSA-N
XLogP3.33
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919907
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784354
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
CID 20919931
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961047
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
CID 166628648
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 20919794
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (CID 20919917) is N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc5c(c4)OCO5)nc(C)c3c2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The InChIKey is FIMSZJNGUDQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-16-6-9-20(10-7-16)31-18(3)24-17(2)28-30(26(33)25(24)29-31)12-4-5-23(32)27-14-19-8-11-21-22(13-19)35-15-34-21/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,27,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide has a molecular weight of 473.53 g/mol, XLogP of 3.33, 7 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)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is sourced from PubChem (CID 20919917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).