4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide

C23H31N5O3 — CID 20919931

IUPAC4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
SMILESCCOCCCNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C23H31N5O3/c1-5-31-15-7-13-24-20(29)8-6-14-27-23(30)22-21(17(3)25-27)18(4)28(26-22)19-11-9-16(2)10-12-19/h9-12H,5-8,13-15H2,1-4H3,(H,24,29)
InChIKeyAAOKWDLGMUBYKU-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.83
Rot. Bonds10

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

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide (PubChem CID 20919931) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
PubChem CID20919931
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
SMILESCCOCCCNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C23H31N5O3/c1-5-31-15-7-13-24-20(29)8-6-14-27-23(30)22-21(17(3)25-27)18(4)28(26-22)19-11-9-16(2)10-12-19/h9-12H,5-8,13-15H2,1-4H3,(H,24,29)
InChIKeyAAOKWDLGMUBYKU-UHFFFAOYSA-N
XLogP2.83
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 20919945
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919907
N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919909
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
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
3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
CID 46279408
4-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 20919794
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823
N-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 24789957
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 46279405
N-(3-ethoxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27680688

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide?
The IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide (CID 20919931) is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide.
What is the SMILES notation for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide?
The canonical SMILES for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide is CCOCCCNC(=O)CCCn1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O.
What is the InChIKey of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide?
The InChIKey is AAOKWDLGMUBYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-31-15-7-13-24-20(29)8-6-14-27-23(30)22-21(17(3)25-27)18(4)28(26-22)19-11-9-16(2)10-12-19/h9-12H,5-8,13-15H2,1-4H3,(H,24,29).
What are the key properties of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide?
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide has a molecular weight of 425.53 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide is sourced from PubChem (CID 20919931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).