ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene

C38H37Cl5N4O4 — CID 172942119

IUPACethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C19H18Cl2N2O2.C10H9Cl3N2O2.C9H10/c1-3-25-19(24)18-17(13-7-5-4-6-8-13)12(2)23(22-18)16-10-9-14(20)11-15(16)21;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-2-6-9-7-4-3-5-8-9/h4-12,17H,3H2,1-2H3;3-5,14H,2H2,1H3;2-8H,1H3/b;15-9-;6-2+/t12-,17+;;/m1../s1
InChIKeyIFUYNQFHTHEVGV-CHFXPESNSA-N
MW791.00 g/mol
LogP11.15
Rot. Bonds9

About ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene

ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene (PubChem CID 172942119) has the molecular formula C38H37Cl5N4O4 and a molecular weight of 791.00 g/mol. Its IUPAC name is ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Nameethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene
PubChem CID172942119
Molecular FormulaC38H37Cl5N4O4
Molecular Weight791.00 g/mol
Exact Mass788.13
IUPAC Nameethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C19H18Cl2N2O2.C10H9Cl3N2O2.C9H10/c1-3-25-19(24)18-17(13-7-5-4-6-8-13)12(2)23(22-18)16-10-9-14(20)11-15(16)21;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-2-6-9-7-4-3-5-8-9/h4-12,17H,3H2,1-2H3;3-5,14H,2H2,1H3;2-8H,1H3/b;15-9-;6-2+/t12-,17+;;/m1../s1
InChIKeyIFUYNQFHTHEVGV-CHFXPESNSA-N
XLogP11.15
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene with MolForge

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Related Compounds

(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride
CID 89258274
bis(carbon dioxide);ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl 1-(2,4-dichlorophenyl)-5-ethyl-5-methyl-4H-pyrazole-3-carboxylate;2-methylbut-1-ene
CID 172965006
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl 2-chloro-2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]acetate
CID 131632768
3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 67764413
ethyl 2-[[2-(2,4-dichlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]acetate
CID 44545458
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
ethyl 1-(2,4-dichlorophenyl)-4-methyl-3-phenylpyrazole-5-carboxylate
CID 139231790
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene?
The IUPAC name of ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene (CID 172942119) is ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene.
What is the SMILES notation for ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene?
The canonical SMILES for ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene is C/C=C/c1ccccc1.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](C)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene?
The InChIKey is IFUYNQFHTHEVGV-CHFXPESNSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2.C10H9Cl3N2O2.C9H10/c1-3-25-19(24)18-17(13-7-5-4-6-8-13)12(2)23(22-18)16-10-9-14(20)11-15(16)21;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-2-6-9-7-4-3-5-8-9/h4-12,17H,3H2,1-2H3;3-5,14H,2H2,1H3;2-8H,1H3/b;15-9-;6-2+/t12-,17+;;/m1../s1.
What are the key properties of ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene?
ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene has a molecular weight of 791.00 g/mol, XLogP of 11.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate;ethyl (3R,4R)-2-(2,4-dichlorophenyl)-3-methyl-4-phenyl-3,4-dihydropyrazole-5-carboxylate;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 172942119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).