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

C32H37Cl5N4O8 — CID 172965006

IUPACbis(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
SMILESC=C(C)CC.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(CC)C1.O=C=O.O=C=O
InChIInChI=1S/C15H18Cl2N2O2.C10H9Cl3N2O2.C5H10.2CO2/c1-4-15(3)9-12(14(20)21-5-2)18-19(15)13-7-6-10(16)8-11(13)17;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-4-5(2)3;2*2-1-3/h6-8H,4-5,9H2,1-3H3;3-5,14H,2H2,1H3;2,4H2,1,3H3;;/b;15-9-;;;
InChIKeyIYULFKKJRYVXBB-BJCHHZKASA-N
MW782.93 g/mol
LogP8.62
Rot. Bonds9

About 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

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 (PubChem CID 172965006) has the molecular formula C32H37Cl5N4O8 and a molecular weight of 782.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID172965006
Molecular FormulaC32H37Cl5N4O8
Molecular Weight782.93 g/mol
Exact Mass780.11
IUPAC Namebis(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
SMILESC=C(C)CC.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(CC)C1.O=C=O.O=C=O
InChIInChI=1S/C15H18Cl2N2O2.C10H9Cl3N2O2.C5H10.2CO2/c1-4-15(3)9-12(14(20)21-5-2)18-19(15)13-7-6-10(16)8-11(13)17;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-4-5(2)3;2*2-1-3/h6-8H,4-5,9H2,1-3H3;3-5,14H,2H2,1H3;2,4H2,1,3H3;;/b;15-9-;;;
InChIKeyIYULFKKJRYVXBB-BJCHHZKASA-N
XLogP8.62
TPSA160.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3-carboxylic acid;1-chloro-4-prop-1-en-2-ylbenzene;2,4-dichloroaniline;2,4-dichlorobenzenediazonium;bis(ethyl (2Z)-2-chloro-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate);ethyl 2-chloro-3-oxobutanoate;ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3-carboxylate;hydroxide;hydrochloride
CID 172959670
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 12858861
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
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
ethyl (2E)-2-[(2,4-dichlorophenyl)hydrazinylidene]-2-iodoacetate
CID 24873970
ethyl (2Z)-2-cyano-2-[(2,4-dichlorophenyl)hydrazinylidene]acetate
CID 6199683
ethyl (2Z)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3,3,3-trifluoropropanoate
CID 134106161
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
ethyl 2-chloro-2-[(5-chloro-2-methoxyphenyl)hydrazinylidene]acetate
CID 131632768
ethyl (2Z,3Z)-3-(carbamothioylhydrazinylidene)-2-[(2,4-dichlorophenyl)hydrazinylidene]butanoate
CID 6413876
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 75358067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CC.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(CC)C1.O=C=O.O=C=O.
What is the InChIKey of 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?
The InChIKey is IYULFKKJRYVXBB-BJCHHZKASA-N. The full InChI is InChI=1S/C15H18Cl2N2O2.C10H9Cl3N2O2.C5H10.2CO2/c1-4-15(3)9-12(14(20)21-5-2)18-19(15)13-7-6-10(16)8-11(13)17;1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-4-5(2)3;2*2-1-3/h6-8H,4-5,9H2,1-3H3;3-5,14H,2H2,1H3;2,4H2,1,3H3;;/b;15-9-;;;.
What are the key properties of 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?
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 has a molecular weight of 782.93 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172965006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).