ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate

C17H18N4O3 — CID 46887209

IUPACethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C17H18N4O3/c1-4-20-16(22)14-13(15(18-20)17(23)24-5-2)11(3)21(19-14)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyDICYBSMLFAFOAP-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.09
Rot. Bonds4

About ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887209) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887209
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C17H18N4O3/c1-4-20-16(22)14-13(15(18-20)17(23)24-5-2)11(3)21(19-14)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyDICYBSMLFAFOAP-UHFFFAOYSA-N
XLogP2.09
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-Dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919651
Ethyl 1-[2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)acetyl]piperidine-3-carboxylate
CID 20919659
3,4-Dimethyl-6-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 20919763
Ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844770
Ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844771
Ethyl 6-ethyl-3-methyl-2-(2-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844772
Ethyl 2-(2,6-dichlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887237
Ethyl 3-methyl-2-(3-nitrophenyl)-7-oxo-6-propylpyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887238
Ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887239
Ethyl 6-ethyl-2-(5-methoxycarbonyl-2-methylphenyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887277
Ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887278
Methyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46887375

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887209) is ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is DICYBSMLFAFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-20-16(22)14-13(15(18-20)17(23)24-5-2)11(3)21(19-14)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).