methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate

C14H10Cl2F3N3O3 — CID 145266920

IUPACmethyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3N3O3/c1-22-11(14(17,18)19)5-10(23)12(21-22)6-3-9(20-13(24)25-2)8(16)4-7(6)15/h3-5H,1-2H3,(H,20,24)
InChIKeySEFMGGHSCJWIMF-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.95
Rot. Bonds2

About methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate

methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate (PubChem CID 145266920) has the molecular formula C14H10Cl2F3N3O3 and a molecular weight of 396.15 g/mol. Its IUPAC name is methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
PubChem CID145266920
Molecular FormulaC14H10Cl2F3N3O3
Molecular Weight396.15 g/mol
Exact Mass395.01
IUPAC Namemethyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3N3O3/c1-22-11(14(17,18)19)5-10(23)12(21-22)6-3-9(20-13(24)25-2)8(16)4-7(6)15/h3-5H,1-2H3,(H,20,24)
InChIKeySEFMGGHSCJWIMF-UHFFFAOYSA-N
XLogP3.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate 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

N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145267104
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
3-[2,4-dichloro-5-(2-methylprop-2-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267128
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266956
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
3-[2,4-dichloro-5-(4-methylcyclohexyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266808
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate (CID 145266920) is methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate is COC(=O)Nc1cc(-c2nn(C)c(C(F)(F)F)cc2=O)c(Cl)cc1Cl.
What is the InChIKey of methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate?
The InChIKey is SEFMGGHSCJWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O3/c1-22-11(14(17,18)19)5-10(23)12(21-22)6-3-9(20-13(24)25-2)8(16)4-7(6)15/h3-5H,1-2H3,(H,20,24).
What are the key properties of methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate?
methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate has a molecular weight of 396.15 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]carbamate is sourced from PubChem (CID 145266920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).