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

C24H27N5O3 — CID 20919967

IUPAC4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H27N5O3/c1-15-7-10-19(11-8-15)29-18(4)22-17(3)26-28(24(31)23(22)27-29)13-5-6-21(30)25-14-20-12-9-16(2)32-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,30)
InChIKeyZTDIKWHOOXVSKG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.51
Rot. Bonds7

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

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide (PubChem CID 20919967) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide
PubChem CID20919967
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1
InChIInChI=1S/C24H27N5O3/c1-15-7-10-19(11-8-15)29-18(4)22-17(3)26-28(24(31)23(22)27-29)13-5-6-21(30)25-14-20-12-9-16(2)32-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,30)
InChIKeyZTDIKWHOOXVSKG-UHFFFAOYSA-N
XLogP3.51
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(5-methylfuran-2-yl)methyl]butanamide?
The IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide (CID 20919967) is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide.
What is the SMILES notation for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide?
The canonical SMILES for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1.
What is the InChIKey of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide?
The InChIKey is ZTDIKWHOOXVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-7-10-19(11-8-15)29-18(4)22-17(3)26-28(24(31)23(22)27-29)13-5-6-21(30)25-14-20-12-9-16(2)32-20/h7-12H,5-6,13-14H2,1-4H3,(H,25,30).
What are the key properties of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide?
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]butanamide has a molecular weight of 433.51 g/mol, XLogP of 3.51, 7 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-[(5-methylfuran-2-yl)methyl]butanamide is sourced from PubChem (CID 20919967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).