5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate

C77H79BBr3FN10O13 — CID 158402545

IUPAC5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate
SMILESBrc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2-c2ccccc2)c1.C=C(C)OCC.CC(=O)C(=O)CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CCOC(=O)C(C)=O.CO.O.O=Cc1cc(Br)ccc1F.OB(O)c1ccccc1.[H]/N=N/[H].[H][H]
InChIInChI=1S/C18H14N2O3.C15H12N2O.C13H9BrN2.C7H4BrFO.C7H5BrN2.C6H7BO2.C5H8O3.C5H10O.CH4O.H2N2.H2O.H2/c1-12(21)17(22)10-18(23)13-7-8-16-14(9-13)11-19-20(16)15-5-3-2-4-6-15;1-11(18)12-7-8-15-13(9-12)10-16-17(15)14-5-3-2-4-6-14;14-11-6-7-13-10(8-11)9-15-16(13)12-4-2-1-3-5-12;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6;1-4-6-5(2)3;2*1-2;;/h2-9,11H,10H2,1H3;2-10H,1H3;1-9H;1-4H;1-4H,(H,9,10);1-5,8-9H;3H2,1-2H3;2,4H2,1,3H3;2H,1H3;1-2H;1H2;1H/b;;;;;;;;;2-1+;;
InChIKeyHKNFRZJMJXLFSP-CEMUIXOKSA-N
MW1622.06 g/mol
LogP15.19
Rot. Bonds14

About 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate

5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate (PubChem CID 158402545) has the molecular formula C77H79BBr3FN10O13 and a molecular weight of 1622.06 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate.

Molecular Properties

Compound Name5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate
PubChem CID158402545
Molecular FormulaC77H79BBr3FN10O13
Molecular Weight1622.06 g/mol
Exact Mass1618.35
IUPAC Name5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate
SMILESBrc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2-c2ccccc2)c1.C=C(C)OCC.CC(=O)C(=O)CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CCOC(=O)C(C)=O.CO.O.O=Cc1cc(Br)ccc1F.OB(O)c1ccccc1.[H]/N=N/[H].[H][H]
InChIInChI=1S/C18H14N2O3.C15H12N2O.C13H9BrN2.C7H4BrFO.C7H5BrN2.C6H7BO2.C5H8O3.C5H10O.CH4O.H2N2.H2O.H2/c1-12(21)17(22)10-18(23)13-7-8-16-14(9-13)11-19-20(16)15-5-3-2-4-6-15;1-11(18)12-7-8-15-13(9-12)10-16-17(15)14-5-3-2-4-6-14;14-11-6-7-13-10(8-11)9-15-16(13)12-4-2-1-3-5-12;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6;1-4-6-5(2)3;2*1-2;;/h2-9,11H,10H2,1H3;2-10H,1H3;1-9H;1-4H;1-4H,(H,9,10);1-5,8-9H;3H2,1-2H3;2,4H2,1,3H3;2H,1H3;1-2H;1H2;1H/b;;;;;;;;;2-1+;;
InChIKeyHKNFRZJMJXLFSP-CEMUIXOKSA-N
XLogP15.19
TPSA359.98 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001622.06
LogP ≤ 515.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate with MolForge

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Related Compounds

acetic acid;4-bromo-N-(cyclohexylideneamino)aniline;6-bromo-9-ethyl-1,2,3,4-tetrahydrocarbazole;(4-bromophenyl)hydrazine;6-bromo-2,3,4,9-tetrahydro-1H-carbazole;cyclohexanone;deuterio(fluoro)methane;9-ethyl-6-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydrocarbazole;9-ethyl-5,6,7,8-tetrahydrocarbazole-3-carbaldehyde;3-(1H-pyrazol-5-yl)piperidine;hydrochloride
CID 157181701
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;chloromethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 157341033
dipotassium;5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydride;hydroxylamine;methane;1-methylindazole-5-carbaldehyde;oxido formate
CID 157635928
5-bromo-1H-indazole;5-bromo-1-(oxan-2-yl)indazole;ethyl 2-(1H-indazol-5-yl)-2-oxoacetate;ethyl 2-[1-(oxan-2-yl)indazol-5-yl]-2-oxoacetate;2-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetic acid;methyl 2-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetate;methyl 2-[2-[(4-fluorophenyl)methyl]indazol-5-yl]-2-oxoacetate
CID 157833757
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;1-methylindazole-5-carbaldehyde
CID 162031099
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-methylindazole;5-bromo-2-methylindazole;ethane;hydroxylamine;1-methylindazole-5-carbaldehyde
CID 162204210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate?
The IUPAC name of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate (CID 158402545) is 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate.
What is the SMILES notation for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate?
The canonical SMILES for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate is Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2-c2ccccc2)c1.C=C(C)OCC.CC(=O)C(=O)CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CC(=O)c1ccc2c(cnn2-c2ccccc2)c1.CCOC(=O)C(C)=O.CO.O.O=Cc1cc(Br)ccc1F.OB(O)c1ccccc1.[H]/N=N/[H].[H][H].
What is the InChIKey of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate?
The InChIKey is HKNFRZJMJXLFSP-CEMUIXOKSA-N. The full InChI is InChI=1S/C18H14N2O3.C15H12N2O.C13H9BrN2.C7H4BrFO.C7H5BrN2.C6H7BO2.C5H8O3.C5H10O.CH4O.H2N2.H2O.H2/c1-12(21)17(22)10-18(23)13-7-8-16-14(9-13)11-19-20(16)15-5-3-2-4-6-15;1-11(18)12-7-8-15-13(9-12)10-16-17(15)14-5-3-2-4-6-14;14-11-6-7-13-10(8-11)9-15-16(13)12-4-2-1-3-5-12;8-6-1-2-7(9)5(3-6)4-10;8-6-1-2-7-5(3-6)4-9-10-7;8-7(9)6-4-2-1-3-5-6;1-3-8-5(7)4(2)6;1-4-6-5(2)3;2*1-2;;/h2-9,11H,10H2,1H3;2-10H,1H3;1-9H;1-4H;1-4H,(H,9,10);1-5,8-9H;3H2,1-2H3;2,4H2,1,3H3;2H,1H3;1-2H;1H2;1H/b;;;;;;;;;2-1+;;.
What are the key properties of 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate?
5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate has a molecular weight of 1622.06 g/mol, XLogP of 15.19, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluorobenzaldehyde;5-bromo-1H-indazole;5-bromo-1-phenylindazole;diazene;2-ethoxyprop-1-ene;ethyl 2-oxopropanoate;methanol;molecular hydrogen;phenylboronic acid;1-(1-phenylindazol-5-yl)ethanone;1-(1-phenylindazol-5-yl)pentane-1,3,4-trione;hydrate is sourced from PubChem (CID 158402545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).