4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride

C69H84Cl4N15O6P — CID 157474118

IUPAC4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
SMILESCCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1ccc(N)c(N)c1C.Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2c1C.Cc1ccc2[nH]c(Cl)nc2c1C.Cc1ccc2[nH]c(NN)nc2c1C.Cc1ccc2c(c1C)CC(=O)N2.NN.O=P(Cl)(Cl)Cl
InChIInChI=1S/C20H20N4O.C13H16O3.C10H11NO.C9H9ClN2.C9H12N4.C8H12N2.Cl3OP.H4N2/c1-12-9-10-17-18(13(12)2)22-20(21-17)24-19(25)16(14(3)23-24)11-15-7-5-4-6-8-15;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-6-3-4-9-8(7(6)2)5-10(12)11-9;1-5-3-4-7-8(6(5)2)12-9(10)11-7;1-5-3-4-7-8(6(5)2)12-9(11-7)13-10;1-5-3-4-7(9)8(10)6(5)2;1-5(2,3)4;1-2/h4-10,23H,11H2,1-3H3,(H,21,22);4-8,12H,3,9H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-4H,10H2,1-2H3,(H2,11,12,13);3-4H,9-10H2,1-2H3;;1-2H2
InChIKeyFWSHHOAPLMMJMI-UHFFFAOYSA-N
MW1392.32 g/mol
LogP14.75
Rot. Bonds9

About 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride

4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride (PubChem CID 157474118) has the molecular formula C69H84Cl4N15O6P and a molecular weight of 1392.32 g/mol. Its IUPAC name is 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride.

Molecular Properties

Compound Name4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
PubChem CID157474118
Molecular FormulaC69H84Cl4N15O6P
Molecular Weight1392.32 g/mol
Exact Mass1389.52
IUPAC Name4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
SMILESCCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1ccc(N)c(N)c1C.Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2c1C.Cc1ccc2[nH]c(Cl)nc2c1C.Cc1ccc2[nH]c(NN)nc2c1C.Cc1ccc2c(c1C)CC(=O)N2.NN.O=P(Cl)(Cl)Cl
InChIInChI=1S/C20H20N4O.C13H16O3.C10H11NO.C9H9ClN2.C9H12N4.C8H12N2.Cl3OP.H4N2/c1-12-9-10-17-18(13(12)2)22-20(21-17)24-19(25)16(14(3)23-24)11-15-7-5-4-6-8-15;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-6-3-4-9-8(7(6)2)5-10(12)11-9;1-5-3-4-7-8(6(5)2)12-9(10)11-7;1-5-3-4-7-8(6(5)2)12-9(11-7)13-10;1-5-3-4-7(9)8(10)6(5)2;1-5(2,3)4;1-2/h4-10,23H,11H2,1-3H3,(H,21,22);4-8,12H,3,9H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-4H,10H2,1-2H3,(H2,11,12,13);3-4H,9-10H2,1-2H3;;1-2H2
InChIKeyFWSHHOAPLMMJMI-UHFFFAOYSA-N
XLogP14.75
TPSA355.50 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001392.32
LogP ≤ 514.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The IUPAC name of 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride (CID 157474118) is 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride.
What is the SMILES notation for 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The canonical SMILES for 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride is CCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1ccc(N)c(N)c1C.Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccccc4)c3=O)nc2c1C.Cc1ccc2[nH]c(Cl)nc2c1C.Cc1ccc2[nH]c(NN)nc2c1C.Cc1ccc2c(c1C)CC(=O)N2.NN.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The InChIKey is FWSHHOAPLMMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.C13H16O3.C10H11NO.C9H9ClN2.C9H12N4.C8H12N2.Cl3OP.H4N2/c1-12-9-10-17-18(13(12)2)22-20(21-17)24-19(25)16(14(3)23-24)11-15-7-5-4-6-8-15;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-6-3-4-9-8(7(6)2)5-10(12)11-9;1-5-3-4-7-8(6(5)2)12-9(10)11-7;1-5-3-4-7-8(6(5)2)12-9(11-7)13-10;1-5-3-4-7(9)8(10)6(5)2;1-5(2,3)4;1-2/h4-10,23H,11H2,1-3H3,(H,21,22);4-8,12H,3,9H2,1-2H3;3-4H,5H2,1-2H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-4H,10H2,1-2H3,(H2,11,12,13);3-4H,9-10H2,1-2H3;;1-2H2.
What are the key properties of 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride has a molecular weight of 1392.32 g/mol, XLogP of 14.75, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;2-chloro-4,5-dimethyl-1H-benzimidazole;3,4-dimethylbenzene-1,2-diamine;(4,5-dimethyl-1H-benzimidazol-2-yl)hydrazine;4,5-dimethyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride is sourced from PubChem (CID 157474118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).