4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate

C20H19Cl2MoN4O4S-5 — CID 135932475

IUPAC4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate
SMILESC/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)cc1O.[Cl-].[Cl-].[Mo].[N-]=C=S.[O-2]
InChIInChI=1S/C19H19N3O3.CNS.2ClH.Mo.O/c1-12(16-10-9-15(23)11-17(16)24)20-18-13(2)21(3)22(19(18)25)14-7-5-4-6-8-14;2-1-3;;;;/h4-11,23-24H,1-3H3;;2*1H;;/q;-1;;;;-2/p-2/b20-12+;;;;;
InChIKeyABCASXYBWMJGJZ-QLUNTVNFSA-L
MW578.31 g/mol
LogP-2.42
Rot. Bonds3

About 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate

4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate (PubChem CID 135932475) has the molecular formula C20H19Cl2MoN4O4S-5 and a molecular weight of 578.31 g/mol. Its IUPAC name is 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate.

Molecular Properties

Compound Name4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate
PubChem CID135932475
Molecular FormulaC20H19Cl2MoN4O4S-5
Molecular Weight578.31 g/mol
Exact Mass578.96
IUPAC Name4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate
SMILESC/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)cc1O.[Cl-].[Cl-].[Mo].[N-]=C=S.[O-2]
InChIInChI=1S/C19H19N3O3.CNS.2ClH.Mo.O/c1-12(16-10-9-15(23)11-17(16)24)20-18-13(2)21(3)22(19(18)25)14-7-5-4-6-8-14;2-1-3;;;;/h4-11,23-24H,1-3H3;;2*1H;;/q;-1;;;;-2/p-2/b20-12+;;;;;
InChIKeyABCASXYBWMJGJZ-QLUNTVNFSA-L
XLogP-2.42
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.31
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate 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-[1-(2,5-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135857168
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
1,5-dimethyl-2-phenyl-4-[1-(2-tributylsilyloxyphenyl)ethylideneamino]pyrazol-3-one
CID 66555493
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)
CID 135874456
methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
CID 91526043
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
4-[[4-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136798482
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 4988629
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate?
The IUPAC name of 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate (CID 135932475) is 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate.
What is the SMILES notation for 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate?
The canonical SMILES for 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate is C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc(O)cc1O.[Cl-].[Cl-].[Mo].[N-]=C=S.[O-2].
What is the InChIKey of 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate?
The InChIKey is ABCASXYBWMJGJZ-QLUNTVNFSA-L. The full InChI is InChI=1S/C19H19N3O3.CNS.2ClH.Mo.O/c1-12(16-10-9-15(23)11-17(16)24)20-18-13(2)21(3)22(19(18)25)14-7-5-4-6-8-14;2-1-3;;;;/h4-11,23-24H,1-3H3;;2*1H;;/q;-1;;;;-2/p-2/b20-12+;;;;;.
What are the key properties of 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate?
4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate has a molecular weight of 578.31 g/mol, XLogP of -2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dihydroxyphenyl)ethylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one;molybdenum;oxygen(2-);dichloride;isothiocyanate is sourced from PubChem (CID 135932475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).