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

C20H22N4O5 — CID 46887281

IUPACethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(Cc3ccc(C(=O)OC)cc3)c(C)c12
InChIInChI=1S/C20H22N4O5/c1-5-23-18(25)16-15(17(22-23)20(27)29-6-2)12(3)24(21-16)11-13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11H2,1-4H3
InChIKeyBSIHUUPCPIHVMU-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.93
Rot. Bonds6

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

ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887281) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887281
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(Cc3ccc(C(=O)OC)cc3)c(C)c12
InChIInChI=1S/C20H22N4O5/c1-5-23-18(25)16-15(17(22-23)20(27)29-6-2)12(3)24(21-16)11-13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11H2,1-4H3
InChIKeyBSIHUUPCPIHVMU-UHFFFAOYSA-N
XLogP1.93
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603
Methyl 5-(4-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475682
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
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
Ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887277
US10793580, Example 18
CID 146217120
Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475678
Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 1475681
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
Ethyl 3-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 16022838

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887281) is ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(Cc3ccc(C(=O)OC)cc3)c(C)c12.
What is the InChIKey of ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is BSIHUUPCPIHVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-23-18(25)16-15(17(22-23)20(27)29-6-2)12(3)24(21-16)11-13-7-9-14(10-8-13)19(26)28-4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[(4-methoxycarbonylphenyl)methyl]-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).