4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine

C40H40Cl4N8O4 — CID 159948943

IUPAC4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
SMILESCCOC(=O)C(Cc1ccc(Cl)c(Cl)c1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)c(Cl)c4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C19H16Cl2N4O.C13H14Cl2O3.C8H10N4/c1-10-3-6-16-17(7-10)23-19(22-16)25-18(26)13(11(2)24-25)8-12-4-5-14(20)15(21)9-12;1-3-18-13(17)10(8(2)16)6-9-4-5-11(14)12(15)7-9;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-7,9,24H,8H2,1-2H3,(H,22,23);4-5,7,10H,3,6H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyXFZGJCTZILJWCG-UHFFFAOYSA-N
MW838.62 g/mol
LogP9.02
Rot. Bonds9

About 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine

4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine (PubChem CID 159948943) has the molecular formula C40H40Cl4N8O4 and a molecular weight of 838.62 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
PubChem CID159948943
Molecular FormulaC40H40Cl4N8O4
Molecular Weight838.62 g/mol
Exact Mass836.19
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
SMILESCCOC(=O)C(Cc1ccc(Cl)c(Cl)c1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)c(Cl)c4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C19H16Cl2N4O.C13H14Cl2O3.C8H10N4/c1-10-3-6-16-17(7-10)23-19(22-16)25-18(26)13(11(2)24-25)8-12-4-5-14(20)15(21)9-12;1-3-18-13(17)10(8(2)16)6-9-4-5-11(14)12(15)7-9;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-7,9,24H,8H2,1-2H3,(H,22,23);4-5,7,10H,3,6H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyXFZGJCTZILJWCG-UHFFFAOYSA-N
XLogP9.02
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.62
LogP ≤ 59.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine (CID 159948943) is 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine is CCOC(=O)C(Cc1ccc(Cl)c(Cl)c1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)c(Cl)c4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The InChIKey is XFZGJCTZILJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O.C13H14Cl2O3.C8H10N4/c1-10-3-6-16-17(7-10)23-19(22-16)25-18(26)13(11(2)24-25)8-12-4-5-14(20)15(21)9-12;1-3-18-13(17)10(8(2)16)6-9-4-5-11(14)12(15)7-9;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-7,9,24H,8H2,1-2H3,(H,22,23);4-5,7,10H,3,6H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine has a molecular weight of 838.62 g/mol, XLogP of 9.02, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(3,4-dichlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine is sourced from PubChem (CID 159948943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).