2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide

C25H27N5O3 — CID 20919637

IUPAC2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-4-33-21-12-10-19(11-13-21)14-15-26-22(31)16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-8-6-5-7-9-20/h5-13H,4,14-16H2,1-3H3,(H,26,31)
InChIKeyOIZZXNNRWVEULF-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.96
Rot. Bonds8

About 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide

2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 20919637) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID20919637
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1
InChIInChI=1S/C25H27N5O3/c1-4-33-21-12-10-19(11-13-21)14-15-26-22(31)16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-8-6-5-7-9-20/h5-13H,4,14-16H2,1-3H3,(H,26,31)
InChIKeyOIZZXNNRWVEULF-UHFFFAOYSA-N
XLogP2.96
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.96
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-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide (CID 20919637) is 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is OIZZXNNRWVEULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-33-21-12-10-19(11-13-21)14-15-26-22(31)16-29-25(32)24-23(17(2)27-29)18(3)30(28-24)20-8-6-5-7-9-20/h5-13H,4,14-16H2,1-3H3,(H,26,31).
What are the key properties of 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide?
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 445.52 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 20919637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).