methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate

C19H15Cl3N4O3 — CID 60504841

IUPACmethyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1
InChIInChI=1S/C19H15Cl3N4O3/c1-29-19(28)25-12-4-2-11(3-5-12)9-23-16-7-6-13(8-14(16)20)26-18(27)17(22)15(21)10-24-26/h2-8,10,23H,9H2,1H3,(H,25,28)
InChIKeyXKOCTVLLCVKZRS-UHFFFAOYSA-N
MW453.71 g/mol
LogP4.98
Rot. Bonds5

About methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate

methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate (PubChem CID 60504841) has the molecular formula C19H15Cl3N4O3 and a molecular weight of 453.71 g/mol. Its IUPAC name is methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate
PubChem CID60504841
Molecular FormulaC19H15Cl3N4O3
Molecular Weight453.71 g/mol
Exact Mass452.02
IUPAC Namemethyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1
InChIInChI=1S/C19H15Cl3N4O3/c1-29-19(28)25-12-4-2-11(3-5-12)9-23-16-7-6-13(8-14(16)20)26-18(27)17(22)15(21)10-24-26/h2-8,10,23H,9H2,1H3,(H,25,28)
InChIKeyXKOCTVLLCVKZRS-UHFFFAOYSA-N
XLogP4.98
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.71
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]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

4,5-Dichloro-2-[3-chloro-4-[2-(4-fluorophenyl)ethylamino]phenyl]pyridazin-3-one
CID 55824193
4,5-Dichloro-2-[3-chloro-4-[(4-fluorophenyl)methylamino]phenyl]pyridazin-3-one
CID 55824323
4,5-Dichloro-2-[3-chloro-4-[(3,5-difluorophenyl)methylamino]phenyl]pyridazin-3-one
CID 55828223
methyl N-[4-[[[5-chloro-1-(2,4-difluorophenyl)-6-oxopyridazin-4-yl]amino]methyl]phenyl]carbamate
CID 60504810
4,5-Dichloro-2-[3-chloro-4-[[2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
CID 72151647
4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
CID 95099196
4,5-dichloro-2-[3-chloro-4-[[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
CID 95763106
4,5-dichloro-2-[3-chloro-4-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
CID 95763107
4,5-dichloro-2-[3-chloro-4-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
CID 95763108
4,5-Dichloro-2-[3-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]phenyl]pyridazin-3-one
CID 133474693
N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide
CID 172928229
actinium;N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(phenylmethyl)phenyl]acetamide;N-(methoxymethyl)formamide
CID 172935791

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate (CID 60504841) is methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)cc1.
What is the InChIKey of methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate?
The InChIKey is XKOCTVLLCVKZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4O3/c1-29-19(28)25-12-4-2-11(3-5-12)9-23-16-7-6-13(8-14(16)20)26-18(27)17(22)15(21)10-24-26/h2-8,10,23H,9H2,1H3,(H,25,28).
What are the key properties of methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate?
methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate has a molecular weight of 453.71 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate is sourced from PubChem (CID 60504841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).