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

C26H29N5O3 — CID 20919914

IUPAC4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-17-7-11-21(12-8-17)31-19(3)24-18(2)28-30(26(33)25(24)29-31)15-5-6-23(32)27-16-20-9-13-22(34-4)14-10-20/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)
InChIKeyOHMBASDKPIZGTE-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.61
Rot. Bonds8

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

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 20919914) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID20919914
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-17-7-11-21(12-8-17)31-19(3)24-18(2)28-30(26(33)25(24)29-31)15-5-6-23(32)27-16-20-9-13-22(34-4)14-10-20/h7-14H,5-6,15-16H2,1-4H3,(H,27,32)
InChIKeyOHMBASDKPIZGTE-UHFFFAOYSA-N
XLogP3.61
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.61
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-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide (CID 20919914) is 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1.
What is the InChIKey of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is OHMBASDKPIZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-7-11-21(12-8-17)31-19(3)24-18(2)28-30(26(33)25(24)29-31)15-5-6-23(32)27-16-20-9-13-22(34-4)14-10-20/h7-14H,5-6,15-16H2,1-4H3,(H,27,32).
What are the key properties of 4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide?
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 459.55 g/mol, XLogP of 3.61, 8 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-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 20919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).