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

C22H23N5O3 — CID 20919851

IUPAC2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H23N5O3/c1-13-5-8-17(9-6-13)27-16(4)20-15(3)24-26(22(29)21(20)25-27)12-19(28)23-11-18-10-7-14(2)30-18/h5-10H,11-12H2,1-4H3,(H,23,28)
InChIKeyZAYKSICTHCXDIQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.73
Rot. Bonds5

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

2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 20919851) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID20919851
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1
InChIInChI=1S/C22H23N5O3/c1-13-5-8-17(9-6-13)27-16(4)20-15(3)24-26(22(29)21(20)25-27)12-19(28)23-11-18-10-7-14(2)30-18/h5-10H,11-12H2,1-4H3,(H,23,28)
InChIKeyZAYKSICTHCXDIQ-UHFFFAOYSA-N
XLogP2.73
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 20919851) is 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(-n2nc3c(=O)n(CC(=O)NCc4ccc(C)o4)nc(C)c3c2C)cc1.
What is the InChIKey of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is ZAYKSICTHCXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-5-8-17(9-6-13)27-16(4)20-15(3)24-26(22(29)21(20)25-27)12-19(28)23-11-18-10-7-14(2)30-18/h5-10H,11-12H2,1-4H3,(H,23,28).
What are the key properties of 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 20919851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).