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

C83H76Cl19N11NaO12+ — CID 172959670

IUPACsodium;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
SMILESC=C(C)c1ccc(Cl)cc1.CC1(c2ccc(Cl)cc2)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C(Cl)C(C)=O.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccc(Cl)cc2)C1.Cl.N#[N+]c1ccc(Cl)cc1Cl.Nc1ccc(Cl)cc1Cl.[Na+].[OH-]
InChIInChI=1S/C19H17Cl3N2O2.C17H13Cl3N2O2.2C10H9Cl3N2O2.C9H9Cl.C6H3Cl2N2.C6H5Cl2N.C6H9ClO3.ClH.Na.H2O/c1-3-26-18(25)16-11-19(2,12-4-6-13(20)7-5-12)24(23-16)17-9-8-14(21)10-15(17)22;1-17(10-2-4-11(18)5-3-10)9-14(16(23)24)21-22(17)15-7-6-12(19)8-13(15)20;2*1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-7(2)8-3-5-9(10)6-4-8;7-4-1-2-6(10-9)5(8)3-4;7-4-1-2-6(9)5(8)3-4;1-3-10-6(9)5(7)4(2)8;;;/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2*3-5,14H,2H2,1H3;3-6H,1H2,2H3;1-3H;1-3H,9H2;5H,3H2,1-2H3;1H;;1H2/q;;;;;+1;;;;+1;/p-1/b;;2*15-9-;;;;;;;
InChIKeyPBQFPTPZPBWZBY-QLWRPYQMSA-M
MW2116.18 g/mol
LogP25.37
Rot. Bonds19

About 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

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 (PubChem CID 172959670) has the molecular formula C83H76Cl19N11NaO12+ and a molecular weight of 2116.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID172959670
Molecular FormulaC83H76Cl19N11NaO12+
Molecular Weight2116.18 g/mol
Exact Mass2105.96
IUPAC Namesodium;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
SMILESC=C(C)c1ccc(Cl)cc1.CC1(c2ccc(Cl)cc2)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C(Cl)C(C)=O.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccc(Cl)cc2)C1.Cl.N#[N+]c1ccc(Cl)cc1Cl.Nc1ccc(Cl)cc1Cl.[Na+].[OH-]
InChIInChI=1S/C19H17Cl3N2O2.C17H13Cl3N2O2.2C10H9Cl3N2O2.C9H9Cl.C6H3Cl2N2.C6H5Cl2N.C6H9ClO3.ClH.Na.H2O/c1-3-26-18(25)16-11-19(2,12-4-6-13(20)7-5-12)24(23-16)17-9-8-14(21)10-15(17)22;1-17(10-2-4-11(18)5-3-10)9-14(16(23)24)21-22(17)15-7-6-12(19)8-13(15)20;2*1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-7(2)8-3-5-9(10)6-4-8;7-4-1-2-6(10-9)5(8)3-4;7-4-1-2-6(9)5(8)3-4;1-3-10-6(9)5(7)4(2)8;;;/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2*3-5,14H,2H2,1H3;3-6H,1H2,2H3;1-3H;1-3H,9H2;5H,3H2,1-2H3;1H;;1H2/q;;;;;+1;;;;+1;/p-1/b;;2*15-9-;;;;;;;
InChIKeyPBQFPTPZPBWZBY-QLWRPYQMSA-M
XLogP25.37
TPSA323.72 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.18
LogP ≤ 525.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-4H-pyrazole-3-carboxamide;hydrochloride
CID 24998685
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
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
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 (2E)-4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
CID 10600492
ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
CID 85200793
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1ccc(Cl)cc1.CC1(c2ccc(Cl)cc2)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1Cl.CCOC(=O)C(Cl)C(C)=O.CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(c2ccc(Cl)cc2)C1.Cl.N#[N+]c1ccc(Cl)cc1Cl.Nc1ccc(Cl)cc1Cl.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is PBQFPTPZPBWZBY-QLWRPYQMSA-M. The full InChI is InChI=1S/C19H17Cl3N2O2.C17H13Cl3N2O2.2C10H9Cl3N2O2.C9H9Cl.C6H3Cl2N2.C6H5Cl2N.C6H9ClO3.ClH.Na.H2O/c1-3-26-18(25)16-11-19(2,12-4-6-13(20)7-5-12)24(23-16)17-9-8-14(21)10-15(17)22;1-17(10-2-4-11(18)5-3-10)9-14(16(23)24)21-22(17)15-7-6-12(19)8-13(15)20;2*1-2-17-10(16)9(13)15-14-8-4-3-6(11)5-7(8)12;1-7(2)8-3-5-9(10)6-4-8;7-4-1-2-6(10-9)5(8)3-4;7-4-1-2-6(9)5(8)3-4;1-3-10-6(9)5(7)4(2)8;;;/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2*3-5,14H,2H2,1H3;3-6H,1H2,2H3;1-3H;1-3H,9H2;5H,3H2,1-2H3;1H;;1H2/q;;;;;+1;;;;+1;/p-1/b;;2*15-9-;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2116.18 g/mol, XLogP of 25.37, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172959670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).