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

C40H42Cl2N8O4 — CID 158264895

IUPAC4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C19H17ClN4O.C13H15ClO3.C8H10N4/c1-11-3-8-16-17(9-11)22-19(21-16)24-18(25)15(12(2)23-24)10-13-4-6-14(20)7-5-13;1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,23H,10H2,1-2H3,(H,21,22);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyFWFNJSIQMMPNBA-UHFFFAOYSA-N
MW769.73 g/mol
LogP7.71
Rot. Bonds9

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

4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine (PubChem CID 158264895) has the molecular formula C40H42Cl2N8O4 and a molecular weight of 769.73 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
PubChem CID158264895
Molecular FormulaC40H42Cl2N8O4
Molecular Weight769.73 g/mol
Exact Mass768.27
IUPAC Name4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1
InChIInChI=1S/C19H17ClN4O.C13H15ClO3.C8H10N4/c1-11-3-8-16-17(9-11)22-19(21-16)24-18(25)15(12(2)23-24)10-13-4-6-14(20)7-5-13;1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,23H,10H2,1-2H3,(H,21,22);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12)
InChIKeyFWFNJSIQMMPNBA-UHFFFAOYSA-N
XLogP7.71
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.73
LogP ≤ 57.71
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-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine (CID 158264895) is 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine is CCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O.Cc1ccc2nc(-n3[nH]c(C)c(Cc4ccc(Cl)cc4)c3=O)[nH]c2c1.Cc1ccc2nc(NN)[nH]c2c1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
The InChIKey is FWFNJSIQMMPNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O.C13H15ClO3.C8H10N4/c1-11-3-8-16-17(9-11)22-19(21-16)24-18(25)15(12(2)23-24)10-13-4-6-14(20)7-5-13;1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10;1-5-2-3-6-7(4-5)11-8(10-6)12-9/h3-9,23H,10H2,1-2H3,(H,21,22);4-7,12H,3,8H2,1-2H3;2-4H,9H2,1H3,(H2,10,11,12).
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine?
4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine has a molecular weight of 769.73 g/mol, XLogP of 7.71, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one;ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate;(6-methyl-1H-benzimidazol-2-yl)hydrazine is sourced from PubChem (CID 158264895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).