ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C20H16Cl2N4O3S — CID 135467678

IUPACethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N4O3S/c1-2-29-19(28)17-14(18(27)26(25-17)13-6-4-3-5-7-13)11-23-20(30)24-16-9-8-12(21)10-15(16)22/h3-11,25H,2H2,1H3,(H,24,30)/b23-11+
InChIKeyLNZCQIGQOLTMRF-FOKLQQMPSA-N
MW463.35 g/mol
LogP4.47
Rot. Bonds5

About ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 135467678) has the molecular formula C20H16Cl2N4O3S and a molecular weight of 463.35 g/mol. Its IUPAC name is ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID135467678
Molecular FormulaC20H16Cl2N4O3S
Molecular Weight463.35 g/mol
Exact Mass462.03
IUPAC Nameethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2N4O3S/c1-2-29-19(28)17-14(18(27)26(25-17)13-6-4-3-5-7-13)11-23-20(30)24-16-9-8-12(21)10-15(16)22/h3-11,25H,2H2,1H3,(H,24,30)/b23-11+
InChIKeyLNZCQIGQOLTMRF-FOKLQQMPSA-N
XLogP4.47
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
ethyl 4-[5-(1,3-dioxoinden-2-ylidene)penta-1,3-dienyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazole-5-carboxylate
CID 54679260
2-(2,5-dichlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 1087469
ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170524862
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
diethyl 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 2857220
2-(2-bromo-4-chlorophenoxy)-N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide;hydrochloride
CID 171151420
ethyl 2-(2-chlorophenyl)-3-oxo-4-phenyl-1H-pyrazole-5-carboxylate
CID 134087044
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 135467678) is ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is LNZCQIGQOLTMRF-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3S/c1-2-29-19(28)17-14(18(27)26(25-17)13-6-4-3-5-7-13)11-23-20(30)24-16-9-8-12(21)10-15(16)22/h3-11,25H,2H2,1H3,(H,24,30)/b23-11+.
What are the key properties of ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 463.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 135467678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).