1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine

C61H76Br4N6O12 — CID 164967394

IUPAC1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine
SMILESCC(=O)c1ccc(Br)cc1.CC(C)CNN.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C
InChIInChI=1S/2C16H19BrN2O2.C12H11BrO4.C8H7BrO.C5H8O3.C4H12N2/c1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-3-8-5(7)4(2)6;1-4(2)3-6-5/h2*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3
InChIKeyCQURVGAVFAABRE-UHFFFAOYSA-N
MW1404.92 g/mol
LogP13.34
Rot. Bonds20

About 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine

1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine (PubChem CID 164967394) has the molecular formula C61H76Br4N6O12 and a molecular weight of 1404.92 g/mol. Its IUPAC name is 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine.

Molecular Properties

Compound Name1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine
PubChem CID164967394
Molecular FormulaC61H76Br4N6O12
Molecular Weight1404.92 g/mol
Exact Mass1400.23
IUPAC Name1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine
SMILESCC(=O)c1ccc(Br)cc1.CC(C)CNN.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C
InChIInChI=1S/2C16H19BrN2O2.C12H11BrO4.C8H7BrO.C5H8O3.C4H12N2/c1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-3-8-5(7)4(2)6;1-4(2)3-6-5/h2*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3
InChIKeyCQURVGAVFAABRE-UHFFFAOYSA-N
XLogP13.34
TPSA247.17 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.92
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine with MolForge

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Related Compounds

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CID 159540019

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine?
The IUPAC name of 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine (CID 164967394) is 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine.
What is the SMILES notation for 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine?
The canonical SMILES for 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine is CC(=O)c1ccc(Br)cc1.CC(C)CNN.CCOC(=O)C(=O)CC(=O)c1ccc(Br)cc1.CCOC(=O)C(C)=O.CCOC(=O)c1cc(-c2ccc(Br)cc2)n(CC(C)C)n1.CCOC(=O)c1cc(-c2ccc(Br)cc2)nn1CC(C)C.
What is the InChIKey of 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine?
The InChIKey is CQURVGAVFAABRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19BrN2O2.C12H11BrO4.C8H7BrO.C5H8O3.C4H12N2/c1-4-21-16(20)14-9-15(19(18-14)10-11(2)3)12-5-7-13(17)8-6-12;1-4-21-16(20)15-9-14(18-19(15)10-11(2)3)12-5-7-13(17)8-6-12;1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8;1-6(10)7-2-4-8(9)5-3-7;1-3-8-5(7)4(2)6;1-4(2)3-6-5/h2*5-9,11H,4,10H2,1-3H3;3-6H,2,7H2,1H3;2-5H,1H3;3H2,1-2H3;4,6H,3,5H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine?
1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine has a molecular weight of 1404.92 g/mol, XLogP of 13.34, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)ethanone;ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate;ethyl 3-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-5-carboxylate;ethyl 5-(4-bromophenyl)-1-(2-methylpropyl)pyrazole-3-carboxylate;ethyl 2-oxopropanoate;2-methylpropylhydrazine is sourced from PubChem (CID 164967394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).