5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid

C96H87Br4Cl2N11O10 — CID 159963883

IUPAC5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid
SMILESBrc1ccc(Br)nc1.CC(=O)C(C)c1ccc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1ccc(C(=O)Cc2ccccc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(C(=O)Cc3ccccc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Cc1ccccc1)c1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C28H26ClN3O2.C17H17NO2.C16H15NO3.C13H10BrNO.C11H12ClN3.C6H4BrNO2.C5H3Br2N/c1-19-15-25(32(31-19)24-10-6-9-23(29)17-24)12-14-27(33)20(2)22-11-13-26(30-18-22)28(34)16-21-7-4-3-5-8-21;1-12(13(2)19)15-8-9-16(18-11-15)17(20)10-14-6-4-3-5-7-14;1-11(16(19)20)13-7-8-14(17-10-13)15(18)9-12-5-3-2-4-6-12;14-11-6-7-12(15-9-11)13(16)8-10-4-2-1-3-5-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;7-4-1-2-5(6(9)10)8-3-4;6-4-1-2-5(7)8-3-4/h3-11,13,15,17-18,20H,12,14,16H2,1-2H3;3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,19,20);1-7,9H,8H2;2-6H,7,13H2,1H3;1-3H,(H,9,10);1-3H
InChIKeyODRGUCQKCMZXBF-UHFFFAOYSA-N
MW1945.34 g/mol
LogP21.57
Rot. Bonds25

About 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid

5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid (PubChem CID 159963883) has the molecular formula C96H87Br4Cl2N11O10 and a molecular weight of 1945.34 g/mol. Its IUPAC name is 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid
PubChem CID159963883
Molecular FormulaC96H87Br4Cl2N11O10
Molecular Weight1945.34 g/mol
Exact Mass1939.27
IUPAC Name5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid
SMILESBrc1ccc(Br)nc1.CC(=O)C(C)c1ccc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1ccc(C(=O)Cc2ccccc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(C(=O)Cc3ccccc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Cc1ccccc1)c1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C28H26ClN3O2.C17H17NO2.C16H15NO3.C13H10BrNO.C11H12ClN3.C6H4BrNO2.C5H3Br2N/c1-19-15-25(32(31-19)24-10-6-9-23(29)17-24)12-14-27(33)20(2)22-11-13-26(30-18-22)28(34)16-21-7-4-3-5-8-21;1-12(13(2)19)15-8-9-16(18-11-15)17(20)10-14-6-4-3-5-7-14;1-11(16(19)20)13-7-8-14(17-10-13)15(18)9-12-5-3-2-4-6-12;14-11-6-7-12(15-9-11)13(16)8-10-4-2-1-3-5-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;7-4-1-2-5(6(9)10)8-3-4;6-4-1-2-5(7)8-3-4/h3-11,13,15,17-18,20H,12,14,16H2,1-2H3;3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,19,20);1-7,9H,8H2;2-6H,7,13H2,1H3;1-3H,(H,9,10);1-3H
InChIKeyODRGUCQKCMZXBF-UHFFFAOYSA-N
XLogP21.57
TPSA316.02 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.34
LogP ≤ 521.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid with MolForge

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Related Compounds

1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]pentan-3-one
CID 158798054
5-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]pyridine-2-carboxamide
CID 162182267
4-[4-(aminomethyl)-3-chlorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[[2-chloro-4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;4-[3-chloro-4-(2-methylsulfonylethyl)phenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one
CID 158258043
3-(4-amino-3-fluorophenyl)butan-2-one;4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]pentan-3-one;tert-butyl N-[2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethylsulfonyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-[4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorophenyl]ethanesulfonamide;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile;methane;N-(oxomethylidene)sulfamoyl chloride
CID 158783843
4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-1-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]butan-2-one
CID 159223839
2-(4-aminophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110452122
2-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110459429
3-acetamido-3-(4-chlorophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]propanamide
CID 55493282
2-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 75355715
[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;N-[5-[5-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-3-oxopentan-2-yl]-3-fluoro-2-pyridinyl]methanesulfonamide;ethyl 2-(6-amino-5-fluoro-3-pyridinyl)propanoate;ethyl 2-chloropropanoate;ethyl 2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoate;ethyl 2-(5-fluoro-6-nitro-3-pyridinyl)propanoate;2-[5-fluoro-6-(methanesulfonamido)-3-pyridinyl]propanoic acid;3-fluoro-2-nitropyridine
CID 162076575
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55480987
tert-butyl 3-[1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]propanoate;bis([1-(3-chlorophenyl)-3-cyclopropylpyrazol-5-yl]methanamine)
CID 160903144

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid (CID 159963883) is 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid is Brc1ccc(Br)nc1.CC(=O)C(C)c1ccc(C(=O)Cc2ccccc2)nc1.CC(C(=O)O)c1ccc(C(=O)Cc2ccccc2)nc1.Cc1cc(CCC(=O)C(C)c2ccc(C(=O)Cc3ccccc3)nc2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Cc1ccccc1)c1ccc(Br)cn1.O=C(O)c1ccc(Br)cn1.
What is the InChIKey of 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid?
The InChIKey is ODRGUCQKCMZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2.C17H17NO2.C16H15NO3.C13H10BrNO.C11H12ClN3.C6H4BrNO2.C5H3Br2N/c1-19-15-25(32(31-19)24-10-6-9-23(29)17-24)12-14-27(33)20(2)22-11-13-26(30-18-22)28(34)16-21-7-4-3-5-8-21;1-12(13(2)19)15-8-9-16(18-11-15)17(20)10-14-6-4-3-5-7-14;1-11(16(19)20)13-7-8-14(17-10-13)15(18)9-12-5-3-2-4-6-12;14-11-6-7-12(15-9-11)13(16)8-10-4-2-1-3-5-10;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;7-4-1-2-5(6(9)10)8-3-4;6-4-1-2-5(7)8-3-4/h3-11,13,15,17-18,20H,12,14,16H2,1-2H3;3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,19,20);1-7,9H,8H2;2-6H,7,13H2,1H3;1-3H,(H,9,10);1-3H.
What are the key properties of 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid?
5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid has a molecular weight of 1945.34 g/mol, XLogP of 21.57, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2-carboxylic acid;1-(5-bromo-2-pyridinyl)-2-phenylethanone;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-phenylacetyl)-3-pyridinyl]pentan-3-one;2,5-dibromopyridine;3-[6-(2-phenylacetyl)-3-pyridinyl]butan-2-one;2-[6-(2-phenylacetyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 159963883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).