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

C19H13Cl3N4OS — CID 137074719

IUPAC[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)cc1Cl
InChIInChI=1S/C19H13Cl3N4OS/c1-10-3-4-12(7-14(10)20)26-19(27)13(11(2)25-26)8-24-15-5-6-16(28-9-23)18(22)17(15)21/h3-8,25H,1-2H3/b24-8+
InChIKeySAONEJFFLQYHCZ-KTZMUZOWSA-N
MW451.77 g/mol
LogP6.07
Rot. Bonds4

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

[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (PubChem CID 137074719) has the molecular formula C19H13Cl3N4OS and a molecular weight of 451.77 g/mol. Its IUPAC name is [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
PubChem CID137074719
Molecular FormulaC19H13Cl3N4OS
Molecular Weight451.77 g/mol
Exact Mass449.99
IUPAC Name[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)cc1Cl
InChIInChI=1S/C19H13Cl3N4OS/c1-10-3-4-12(7-14(10)20)26-19(27)13(11(2)25-26)8-24-15-5-6-16(28-9-23)18(22)17(15)21/h3-8,25H,1-2H3/b24-8+
InChIKeySAONEJFFLQYHCZ-KTZMUZOWSA-N
XLogP6.07
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137069880
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-[(2,3-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
[4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 792459
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
[4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 135628409
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid
CID 137075095
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The IUPAC name of [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate (CID 137074719) is [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate.
What is the SMILES notation for [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The canonical SMILES for [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc(SC#N)c(Cl)c3Cl)c2=O)cc1Cl.
What is the InChIKey of [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
The InChIKey is SAONEJFFLQYHCZ-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H13Cl3N4OS/c1-10-3-4-12(7-14(10)20)26-19(27)13(11(2)25-26)8-24-15-5-6-16(28-9-23)18(22)17(15)21/h3-8,25H,1-2H3/b24-8+.
What are the key properties of [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate?
[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate has a molecular weight of 451.77 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate is sourced from PubChem (CID 137074719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).