ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

C20H22N4O5 — CID 46887277

IUPACethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(=O)OC)ccc3C)c(C)c12
InChIInChI=1S/C20H22N4O5/c1-6-23-18(25)16-15(17(21-23)20(27)29-7-2)12(4)24(22-16)14-10-13(19(26)28-5)9-8-11(14)3/h8-10H,6-7H2,1-5H3
InChIKeyPHJOUEGDXDFJMF-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.18
Rot. Bonds5

About ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887277) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887277
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(=O)OC)ccc3C)c(C)c12
InChIInChI=1S/C20H22N4O5/c1-6-23-18(25)16-15(17(21-23)20(27)29-7-2)12(4)24(22-16)14-10-13(19(26)28-5)9-8-11(14)3/h8-10H,6-7H2,1-5H3
InChIKeyPHJOUEGDXDFJMF-UHFFFAOYSA-N
XLogP2.18
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate with MolForge

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Related Compounds

Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
Ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844772
Ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887209
methyl 2-{[3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoyl]amino}benzoate
CID 16022842
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
ethyl 3-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022566
methyl 2-{[4-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)butanoyl]amino}benzoate
CID 16022572
Methyl 2-[2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]benzoate
CID 16022661
Ethyl 3-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 16022838
Methyl 2-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 20919683
Ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887281
Ethyl 3-(2-{3,4-dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}propanamido)benzoate
CID 16022768

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887277) is ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(=O)OC)ccc3C)c(C)c12.
What is the InChIKey of ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is PHJOUEGDXDFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-6-23-18(25)16-15(17(21-23)20(27)29-7-2)12(4)24(22-16)14-10-13(19(26)28-5)9-8-11(14)3/h8-10H,6-7H2,1-5H3.
What are the key properties of ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).