[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate

C19H13Cl3N4O2S — CID 137069880

IUPAC[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)ccc1Cl
InChIInChI=1S/C19H13Cl3N4O2S/c1-10-12(8-24-14-5-6-16(29-9-23)18(22)17(14)21)19(27)26(25-10)11-3-4-13(20)15(7-11)28-2/h3-8,25H,1-2H3/b24-8+
InChIKeyNBMAMORACLWWKG-KTZMUZOWSA-N
MW467.77 g/mol
LogP5.77
Rot. Bonds5

About [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate

[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (PubChem CID 137069880) has the molecular formula C19H13Cl3N4O2S and a molecular weight of 467.77 g/mol. Its IUPAC name is [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
PubChem CID137069880
Molecular FormulaC19H13Cl3N4O2S
Molecular Weight467.77 g/mol
Exact Mass465.98
IUPAC Name[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)ccc1Cl
InChIInChI=1S/C19H13Cl3N4O2S/c1-10-12(8-24-14-5-6-16(29-9-23)18(22)17(14)21)19(27)26(25-10)11-3-4-13(20)15(7-11)28-2/h3-8,25H,1-2H3/b24-8+
InChIKeyNBMAMORACLWWKG-KTZMUZOWSA-N
XLogP5.77
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137074719
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540
2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 137070619
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
[4-[[2-(4-bromo-3-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylphenyl] thiocyanate
CID 137073720
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 792459
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methoxy-N-(2-methylphenyl)benzenesulfonamide
CID 1002919

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (CID 137069880) is [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is COc1cc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)ccc1Cl.
What is the InChIKey of [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The InChIKey is NBMAMORACLWWKG-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H13Cl3N4O2S/c1-10-12(8-24-14-5-6-16(29-9-23)18(22)17(14)21)19(27)26(25-10)11-3-4-13(20)15(7-11)28-2/h3-8,25H,1-2H3/b24-8+.
What are the key properties of [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate has a molecular weight of 467.77 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 137069880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).