1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate

C40H42N10O11 — CID 172965930

IUPAC1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate
SMILESC.CO/N=C(\CC(C)=O)C(=O)OC.COC(=O)c1cc(C)n(-c2nc3ccccc3o2)n1.Cc1cc(C(=O)O)nn1-c1nc2ccccc2o1.NNc1nc2ccccc2o1
InChIInChI=1S/C13H11N3O3.C12H9N3O3.C7H7N3O.C7H11NO4.CH4/c1-8-7-10(12(17)18-2)15-16(8)13-14-9-5-3-4-6-11(9)19-13;1-7-6-9(11(16)17)14-15(7)12-13-8-4-2-3-5-10(8)18-12;8-10-7-9-5-3-1-2-4-6(5)11-7;1-5(9)4-6(8-12-3)7(10)11-2;/h3-7H,1-2H3;2-6H,1H3,(H,16,17);1-4H,8H2,(H,9,10);4H2,1-3H3;1H4/b;;;8-6+;
InChIKeyRYBJSCAKNOKISX-WFSKTBSFSA-N
MW838.83 g/mol
LogP6.02
Rot. Bonds9

About 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate

1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate (PubChem CID 172965930) has the molecular formula C40H42N10O11 and a molecular weight of 838.83 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate
PubChem CID172965930
Molecular FormulaC40H42N10O11
Molecular Weight838.83 g/mol
Exact Mass838.30
IUPAC Name1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate
SMILESC.CO/N=C(\CC(C)=O)C(=O)OC.COC(=O)c1cc(C)n(-c2nc3ccccc3o2)n1.Cc1cc(C(=O)O)nn1-c1nc2ccccc2o1.NNc1nc2ccccc2o1
InChIInChI=1S/C13H11N3O3.C12H9N3O3.C7H7N3O.C7H11NO4.CH4/c1-8-7-10(12(17)18-2)15-16(8)13-14-9-5-3-4-6-11(9)19-13;1-7-6-9(11(16)17)14-15(7)12-13-8-4-2-3-5-10(8)18-12;8-10-7-9-5-3-1-2-4-6(5)11-7;1-5(9)4-6(8-12-3)7(10)11-2;/h3-7H,1-2H3;2-6H,1H3,(H,16,17);1-4H,8H2,(H,9,10);4H2,1-3H3;1H4/b;;;8-6+;
InChIKeyRYBJSCAKNOKISX-WFSKTBSFSA-N
XLogP6.02
TPSA280.34 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.83
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

potassium;acetic acid;1,3-benzoxazol-2-ylhydrazine;2-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methyl 2-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate;trimethyl(oxido)silane
CID 157241200
lithium;(2,6-dimethylpyrimidin-4-yl)hydrazine;1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid;ethyl 2,4-dioxopentanoate;methane;methyl 1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylate;hydroxide;hydrate
CID 161068026
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
methyl 5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
CID 55120572
methyl 1-[[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]methyl]imidazole-4-carboxylate
CID 10215632
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
1-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 133307057
benzamido 5-methyl-1-phenylpyrazole-3-carboxylate
CID 5019720
dimethyl 1-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]azepine-2,3-dicarboxylate
CID 168648105

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate?
The IUPAC name of 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate (CID 172965930) is 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate is C.CO/N=C(\CC(C)=O)C(=O)OC.COC(=O)c1cc(C)n(-c2nc3ccccc3o2)n1.Cc1cc(C(=O)O)nn1-c1nc2ccccc2o1.NNc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate?
The InChIKey is RYBJSCAKNOKISX-WFSKTBSFSA-N. The full InChI is InChI=1S/C13H11N3O3.C12H9N3O3.C7H7N3O.C7H11NO4.CH4/c1-8-7-10(12(17)18-2)15-16(8)13-14-9-5-3-4-6-11(9)19-13;1-7-6-9(11(16)17)14-15(7)12-13-8-4-2-3-5-10(8)18-12;8-10-7-9-5-3-1-2-4-6(5)11-7;1-5(9)4-6(8-12-3)7(10)11-2;/h3-7H,1-2H3;2-6H,1H3,(H,16,17);1-4H,8H2,(H,9,10);4H2,1-3H3;1H4/b;;;8-6+;.
What are the key properties of 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate?
1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate has a molecular weight of 838.83 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylhydrazine;1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylic acid;methane;methyl 1-(1,3-benzoxazol-2-yl)-5-methylpyrazole-3-carboxylate;methyl (2E)-2-methoxyimino-4-oxopentanoate is sourced from PubChem (CID 172965930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).