4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride

C79H104Cl4N15O6P — CID 160554056

IUPAC4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
SMILESCC(C)(C)c1ccc(N)c(N)c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2nc(Cl)[nH]c2c1.CC(C)(C)c1ccc2nc(NN)[nH]c2c1.CCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1[nH]n(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(=O)c1Cc1ccccc1.NN.O=P(Cl)(Cl)Cl
InChIInChI=1S/C22H24N4O.C13H16O3.C12H15NO.C11H13ClN2.C11H16N4.C10H16N2.Cl3OP.H4N2/c1-14-17(12-15-8-6-5-7-9-15)20(27)26(25-14)21-23-18-11-10-16(22(2,3)4)13-19(18)24-21;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13-8)15-12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-5(2,3)4;1-2/h5-11,13,25H,12H2,1-4H3,(H,23,24);4-8,12H,3,9H2,1-2H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-6H,12H2,1-3H3,(H2,13,14,15);4-6H,11-12H2,1-3H3;;1-2H2
InChIKeyGSIFKPSXYPRMHA-UHFFFAOYSA-N
MW1532.59 g/mol
LogP18.15
Rot. Bonds9

About 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride

4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride (PubChem CID 160554056) has the molecular formula C79H104Cl4N15O6P and a molecular weight of 1532.59 g/mol. Its IUPAC name is 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride.

Molecular Properties

Compound Name4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
PubChem CID160554056
Molecular FormulaC79H104Cl4N15O6P
Molecular Weight1532.59 g/mol
Exact Mass1529.68
IUPAC Name4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride
SMILESCC(C)(C)c1ccc(N)c(N)c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2nc(Cl)[nH]c2c1.CC(C)(C)c1ccc2nc(NN)[nH]c2c1.CCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1[nH]n(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(=O)c1Cc1ccccc1.NN.O=P(Cl)(Cl)Cl
InChIInChI=1S/C22H24N4O.C13H16O3.C12H15NO.C11H13ClN2.C11H16N4.C10H16N2.Cl3OP.H4N2/c1-14-17(12-15-8-6-5-7-9-15)20(27)26(25-14)21-23-18-11-10-16(22(2,3)4)13-19(18)24-21;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13-8)15-12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-5(2,3)4;1-2/h5-11,13,25H,12H2,1-4H3,(H,23,24);4-8,12H,3,9H2,1-2H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-6H,12H2,1-3H3,(H2,13,14,15);4-6H,11-12H2,1-3H3;;1-2H2
InChIKeyGSIFKPSXYPRMHA-UHFFFAOYSA-N
XLogP18.15
TPSA355.50 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001532.59
LogP ≤ 518.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The IUPAC name of 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride (CID 160554056) is 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride.
What is the SMILES notation for 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The canonical SMILES for 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride is CC(C)(C)c1ccc(N)c(N)c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2nc(Cl)[nH]c2c1.CC(C)(C)c1ccc2nc(NN)[nH]c2c1.CCOC(=O)C(Cc1ccccc1)C(C)=O.Cc1[nH]n(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(=O)c1Cc1ccccc1.NN.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
The InChIKey is GSIFKPSXYPRMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C13H16O3.C12H15NO.C11H13ClN2.C11H16N4.C10H16N2.Cl3OP.H4N2/c1-14-17(12-15-8-6-5-7-9-15)20(27)26(25-14)21-23-18-11-10-16(22(2,3)4)13-19(18)24-21;1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13-8)15-12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-5(2,3)4;1-2/h5-11,13,25H,12H2,1-4H3,(H,23,24);4-8,12H,3,9H2,1-2H3;4-6H,7H2,1-3H3,(H,13,14);4-6H,1-3H3,(H,13,14);4-6H,12H2,1-3H3,(H2,13,14,15);4-6H,11-12H2,1-3H3;;1-2H2.
What are the key properties of 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride?
4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride has a molecular weight of 1532.59 g/mol, XLogP of 18.15, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one;4-tert-butylbenzene-1,2-diamine;(6-tert-butyl-1H-benzimidazol-2-yl)hydrazine;6-tert-butyl-2-chloro-1H-benzimidazole;5-tert-butyl-1,3-dihydroindol-2-one;ethyl 2-benzyl-3-oxobutanoate;hydrazine;phosphoryl trichloride is sourced from PubChem (CID 160554056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).