methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate

C10H9ClF3N3O2 — CID 139026857

IUPACmethyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate
SMILESCOC(=O)N1CCc2c(Cl)nnc(C(F)(F)F)c2C1
InChIInChI=1S/C10H9ClF3N3O2/c1-19-9(18)17-3-2-5-6(4-17)7(10(12,13)14)15-16-8(5)11/h2-4H2,1H3
InChIKeyQDLUCRGKIYTHHR-UHFFFAOYSA-N
MW295.65 g/mol
LogP2.27
Rot. Bonds

About methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate

methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate (PubChem CID 139026857) has the molecular formula C10H9ClF3N3O2 and a molecular weight of 295.65 g/mol. Its IUPAC name is methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate
PubChem CID139026857
Molecular FormulaC10H9ClF3N3O2
Molecular Weight295.65 g/mol
Exact Mass295.03
IUPAC Namemethyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate
SMILESCOC(=O)N1CCc2c(Cl)nnc(C(F)(F)F)c2C1
InChIInChI=1S/C10H9ClF3N3O2/c1-19-9(18)17-3-2-5-6(4-17)7(10(12,13)14)15-16-8(5)11/h2-4H2,1H3
InChIKeyQDLUCRGKIYTHHR-UHFFFAOYSA-N
XLogP2.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chloro-5H,6H,7H,8H-pyrido(4,3-c)pyridazine-6-carboxylate
CID 12582766
methyl 3-chloro-5H,6H,7H,8H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 53791974
1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone
CID 134869340
3-chloro-4,8-dimethyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylic acid
CID 23464678
ethyl 3-chloro-4,8-dimethyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 53882763
ethyl 3-chloro-4-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 53927588
ethyl 3-chloro-8-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 54061292

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate?
The IUPAC name of methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate (CID 139026857) is methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate?
The canonical SMILES for methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate is COC(=O)N1CCc2c(Cl)nnc(C(F)(F)F)c2C1.
What is the InChIKey of methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate?
The InChIKey is QDLUCRGKIYTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O2/c1-19-9(18)17-3-2-5-6(4-17)7(10(12,13)14)15-16-8(5)11/h2-4H2,1H3.
What are the key properties of methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate?
methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate has a molecular weight of 295.65 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate is sourced from PubChem (CID 139026857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).