ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C18H18F3N3O3 — CID 75510653

IUPACethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)cc2C1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-17(26)23-7-6-15-13(11-23)9-16(25)24(22-15)10-12-4-3-5-14(8-12)18(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyVHWHLTKVRIUNKW-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.83
Rot. Bonds3

About ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 75510653) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID75510653
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)cc2C1
InChIInChI=1S/C18H18F3N3O3/c1-2-27-17(26)23-7-6-15-13(11-23)9-16(25)24(22-15)10-12-4-3-5-14(8-12)18(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyVHWHLTKVRIUNKW-UHFFFAOYSA-N
XLogP2.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 51369799
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
CID 67190183
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 18142407
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
CID 54448460
1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 86859832
ethyl N-[5-[3-(trifluoromethyl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527885
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
6-[4-(dimethylamino)benzoyl]-2-(pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 91894565
ethyl 6-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 129030879
N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135460166

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 75510653) is ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CCOC(=O)N1CCc2nn(Cc3cccc(C(F)(F)F)c3)c(=O)cc2C1.
What is the InChIKey of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is VHWHLTKVRIUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-27-17(26)23-7-6-15-13(11-23)9-16(25)24(22-15)10-12-4-3-5-14(8-12)18(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 75510653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).