ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate

C25H26ClN3O3 — CID 70296708

IUPACethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn(C2CCC(C)(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C25H26ClN3O3/c1-3-32-24(31)21-15-22(17-6-5-13-27-16-17)28-29(23(21)30)20-9-11-25(2,12-10-20)18-7-4-8-19(26)14-18/h4-8,13-16,20H,3,9-12H2,1-2H3
InChIKeyYOGRVTUXRRXYIH-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.21
Rot. Bonds5

About ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate

ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate (PubChem CID 70296708) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
PubChem CID70296708
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Nameethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccnc2)nn(C2CCC(C)(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C25H26ClN3O3/c1-3-32-24(31)21-15-22(17-6-5-13-27-16-17)28-29(23(21)30)20-9-11-25(2,12-10-20)18-7-4-8-19(26)14-18/h4-8,13-16,20H,3,9-12H2,1-2H3
InChIKeyYOGRVTUXRRXYIH-UHFFFAOYSA-N
XLogP5.21
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate
CID 175262686
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
CID 69095899
3-[1-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 71202341
2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 71202333
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
CID 123351477
ethyl 5-chloro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317829
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
CID 71184753
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
N-[[2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazin-4-yl]amino]formamide
CID 174584804
ethyl 1-cyclopropyl-9-methyl-4-oxo-8-pyridin-3-ylquinolizine-3-carboxylate
CID 21104489
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate?
The IUPAC name of ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate (CID 70296708) is ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate is CCOC(=O)c1cc(-c2cccnc2)nn(C2CCC(C)(c3cccc(Cl)c3)CC2)c1=O.
What is the InChIKey of ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate?
The InChIKey is YOGRVTUXRRXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-3-32-24(31)21-15-22(17-6-5-13-27-16-17)28-29(23(21)30)20-9-11-25(2,12-10-20)18-7-4-8-19(26)14-18/h4-8,13-16,20H,3,9-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate?
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate has a molecular weight of 451.95 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate is sourced from PubChem (CID 70296708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).