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

C17H17ClN4O3 — CID 46844771

IUPACethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3Cl)c(C)c12
InChIInChI=1S/C17H17ClN4O3/c1-4-21-16(23)14-13(15(19-21)17(24)25-5-2)10(3)22(20-14)12-9-7-6-8-11(12)18/h6-9H,4-5H2,1-3H3
InChIKeyPADQBOCDWXQDKL-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.74
Rot. Bonds4

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

ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46844771) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46844771
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Nameethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3Cl)c(C)c12
InChIInChI=1S/C17H17ClN4O3/c1-4-21-16(23)14-13(15(19-21)17(24)25-5-2)10(3)22(20-14)12-9-7-6-8-11(12)18/h6-9H,4-5H2,1-3H3
InChIKeyPADQBOCDWXQDKL-UHFFFAOYSA-N
XLogP2.74
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Ethyl 6-ethyl-3-methyl-2-(3-nitrophenyl)-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
CID 46844770
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 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 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
2-(2-Chlorophenyl)-6-ethyl-4-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyridazin-7-one
CID 46887424
ethyl 3-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 16011730
2-(2-Chlorophenyl)-6-ethyl-4-(methoxymethyl)pyrazolo[3,4-d]pyridazin-7-one
CID 46887125
2-(2-Chlorophenyl)-6-(cyclopropylmethyl)-4-(methoxymethyl)pyrazolo[3,4-d]pyridazin-7-one
CID 46887172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46844771) is ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3ccccc3Cl)c(C)c12.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is PADQBOCDWXQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-4-21-16(23)14-13(15(19-21)17(24)25-5-2)10(3)22(20-14)12-9-7-6-8-11(12)18/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46844771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).