methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid

C52H49BrN10O6 — CID 159486109

IUPACmethyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1Cc1cnccc1C(=O)O.Cn1nc(-c2ccccc2)cc1N
InChIInChI=1S/C18H17N3O2.C17H15N3O2.C10H11N3.C7H6BrNO2/c1-21-15(11-17(20-21)13-6-4-3-5-7-13)10-14-12-19-9-8-16(14)18(22)23-2;1-20-14(9-13-11-18-8-7-15(13)17(21)22)10-16(19-20)12-5-3-2-4-6-12;1-13-10(11)7-9(12-13)8-5-3-2-4-6-8;1-11-7(10)5-2-3-9-4-6(5)8/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2-7H,11H2,1H3;2-4H,1H3
InChIKeyLXPJIZXVWYLRJO-UHFFFAOYSA-N
MW989.93 g/mol
LogP8.93
Rot. Bonds10

About methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid

methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 159486109) has the molecular formula C52H49BrN10O6 and a molecular weight of 989.93 g/mol. Its IUPAC name is methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
PubChem CID159486109
Molecular FormulaC52H49BrN10O6
Molecular Weight989.93 g/mol
Exact Mass988.30
IUPAC Namemethyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid
SMILESCOC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1Cc1cnccc1C(=O)O.Cn1nc(-c2ccccc2)cc1N
InChIInChI=1S/C18H17N3O2.C17H15N3O2.C10H11N3.C7H6BrNO2/c1-21-15(11-17(20-21)13-6-4-3-5-7-13)10-14-12-19-9-8-16(14)18(22)23-2;1-20-14(9-13-11-18-8-7-15(13)17(21)22)10-16(19-20)12-5-3-2-4-6-12;1-13-10(11)7-9(12-13)8-5-3-2-4-6-8;1-11-7(10)5-2-3-9-4-6(5)8/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2-7H,11H2,1H3;2-4H,1H3
InChIKeyLXPJIZXVWYLRJO-UHFFFAOYSA-N
XLogP8.93
TPSA208.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.93
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid 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

3-bromo-1-tritylpyrazolo[4,3-c]pyridin-6-amine;3-bromo-1-tritylpyrazolo[4,3-c]pyridine-6-carboxylic acid;methyl 3-bromo-1H-pyrrolo[3,4-c]pyridine-6-carboxylate;methyl 3-bromo-1-tritylpyrazolo[4,3-c]pyridine-6-carboxylate
CID 157263967
3-[[1-[1-(2-Aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[1-[1-(2-aminoethyl)piperidin-3-yl]-4-methylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 158004039
3,5-Dimethyl-1-phenylpyrazol-4-amine;3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-pyridinyl]ethanone;4-hydroxy-3-nitrosopent-3-en-2-one;methyl 3-bromopyridine-4-carboxylate;pentane-2,4-dione;phenylmethanamine
CID 158218830
1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-3-amine;1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-5-amine;3-[[1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;N',N'-dimethylpropane-1,3-diamine;(E)-3-hydroxy-2-phenylprop-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[2-(dimethylamino)ethyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 158546115
Bromobenzene;methyl 3-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;methyl 3-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)methyl]pyridine-4-carboxylate;3-[[3-methyl-1-(1-phenylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(1-phenylpiperidin-4-yl)pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 158974062
3,5-dimethyl-1H-pyrazol-4-amine;3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyridine-4-carboxylic acid;1-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate
CID 159064136
1-[3-(dimethylamino)propyl]-4-phenylpyrazol-3-amine;1-[3-(dimethylamino)propyl]-4-phenylpyrazol-5-amine;3-[[1-[3-(dimethylamino)propyl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-[3-(dimethylamino)propyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylic acid;3-hydrazinyl-N,N-dimethylpropan-1-amine;(E)-3-hydroxy-2-phenylprop-2-enenitrile;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-[3-(dimethylamino)propyl]-4-phenylpyrazol-3-yl]methyl]pyridine-4-carboxylate;methyl 3-[[1-[3-(dimethylamino)propyl]-4-phenylpyrazol-5-yl]methyl]pyridine-4-carboxylate
CID 159342175
4-Bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159509921
Azane;1,3-diphenylpyrazol-5-amine;3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1,3-diphenylpyrazol-5-yl)amino]pyridine-4-carboxylate;3-oxo-3-phenylpropanenitrile;toluene
CID 159651958
3-[(1,4-Diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;methyl 3-[(1,4-diphenylpyrazol-3-yl)methyl]pyridine-4-carboxylate
CID 159851353
5-(3-Chlorophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-amine;3-[[5-(3-chlorophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]pyridine-4-carboxylic acid;1-[3-[[5-(3-chlorophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-3-yl]methyl]-4-pyridinyl]ethanone;methyl 3-bromopyridine-4-carboxylate
CID 159896054
1-[3-(4-Amino-5-methylpyrazol-1-yl)phenyl]propan-1-one;methyl 3-bromopyridine-4-carboxylate;3-[[5-methyl-1-[3-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid;methyl 3-[[5-methyl-1-[3-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylate
CID 160010534

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid?
The IUPAC name of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid (CID 159486109) is methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid is COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1cc(-c2ccccc2)nn1C.Cn1nc(-c2ccccc2)cc1Cc1cnccc1C(=O)O.Cn1nc(-c2ccccc2)cc1N.
What is the InChIKey of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid?
The InChIKey is LXPJIZXVWYLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C17H15N3O2.C10H11N3.C7H6BrNO2/c1-21-15(11-17(20-21)13-6-4-3-5-7-13)10-14-12-19-9-8-16(14)18(22)23-2;1-20-14(9-13-11-18-8-7-15(13)17(21)22)10-16(19-20)12-5-3-2-4-6-12;1-13-10(11)7-9(12-13)8-5-3-2-4-6-8;1-11-7(10)5-2-3-9-4-6(5)8/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2-7H,11H2,1H3;2-4H,1H3.
What are the key properties of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid?
methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 989.93 g/mol, XLogP of 8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylate;1-methyl-3-phenylpyrazol-5-amine;3-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159486109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).