2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)

C87H77BrFN15O15 — CID 160543049

IUPAC2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)
SMILESCc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1F.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1
InChIInChI=1S/2C18H17N3O3.C17H14BrN3O3.C17H14FN3O3.C17H15N3O3/c2*1-12-2-3-14(10-15(12)18(23)24)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(9-13(15)17(23)24)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11;21-9-8-20-11-15(13-2-1-3-14(10-13)17(22)23)16(19-20)12-4-6-18-7-5-12/h2*2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24);1-7,10-11,21H,8-9H2,(H,22,23)
InChIKeyQXAWFZGNLPSSHH-UHFFFAOYSA-N
MW1671.56 g/mol
LogP13.03
Rot. Bonds25

About 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)

2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid) (PubChem CID 160543049) has the molecular formula C87H77BrFN15O15 and a molecular weight of 1671.56 g/mol. Its IUPAC name is 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid).

Molecular Properties

Compound Name2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)
PubChem CID160543049
Molecular FormulaC87H77BrFN15O15
Molecular Weight1671.56 g/mol
Exact Mass1669.49
IUPAC Name2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)
SMILESCc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1F.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1
InChIInChI=1S/2C18H17N3O3.C17H14BrN3O3.C17H14FN3O3.C17H15N3O3/c2*1-12-2-3-14(10-15(12)18(23)24)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(9-13(15)17(23)24)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11;21-9-8-20-11-15(13-2-1-3-14(10-13)17(22)23)16(19-20)12-4-6-18-7-5-12/h2*2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24);1-7,10-11,21H,8-9H2,(H,22,23)
InChIKeyQXAWFZGNLPSSHH-UHFFFAOYSA-N
XLogP13.03
TPSA441.20 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.56
LogP ≤ 513.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic 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

2-Chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;4-chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;4-fluoro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-methyl-3-[3-(2-methyl-4-pyridinyl)-1-phenylpyrazol-4-yl]benzoic acid;4-methyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157450781
3-Chloro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-fluoro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-fluoro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157532784
2-Bromo-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-fluoro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;tetrakis(2-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid)
CID 158046466
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
4-Chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;4-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-(2-methyl-4-pyridinyl)pyrazol-4-yl]-2-methylbenzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-4-methylbenzoic acid
CID 159736900
2-Chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid
CID 159775222
3-[[1-(Cyclohexylmethyl)-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-hydroxyethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(3-methylphenyl)methyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(4-methylphenyl)methyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-fluoro-1-pentylindazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 160073126
3-(3-Bromophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;3-(4-bromophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;bis(carbon dioxide);4-(5-chloro-3-phenylpyrazol-1-yl)pyridine;3-(2-chlorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;3-(4-chlorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;(5-chloro-3-phenyl-1-pyridin-4-ylpyrazol-4-yl)methanol;3-(2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;3-(2-methylphenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid;4-(3-phenylpyrazol-1-yl)pyridine;3-pyridin-3-yl-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 160388976
3-Chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid;5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid
CID 160440420
2-Chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;4-chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;4-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-(2-methyl-4-pyridinyl)pyrazol-4-yl]-2-methylbenzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-4-methylbenzoic acid
CID 160493238
3-[[1-(Cyclohexylmethyl)-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-hydroxyethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(3-methylphenyl)methyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[(4-methylphenyl)methyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-fluoro-1-pentylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]pyridine-4-carboxylic acid
CID 160506474
2-Bromo-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-fluoro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;tris(2-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid)
CID 160988322

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)?
The IUPAC name of 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid) (CID 160543049) is 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid).
What is the SMILES notation for 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)?
The canonical SMILES for 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid) is Cc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(CCO)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(CCO)nc2-c2ccncc2)ccc1F.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1.
What is the InChIKey of 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)?
The InChIKey is QXAWFZGNLPSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17N3O3.C17H14BrN3O3.C17H14FN3O3.C17H15N3O3/c2*1-12-2-3-14(10-15(12)18(23)24)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(9-13(15)17(23)24)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11;21-9-8-20-11-15(13-2-1-3-14(10-13)17(22)23)16(19-20)12-4-6-18-7-5-12/h2*2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24);1-7,10-11,21H,8-9H2,(H,22,23).
What are the key properties of 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid)?
2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid) has a molecular weight of 1671.56 g/mol, XLogP of 13.03, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;bis(5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-methylbenzoic acid) is sourced from PubChem (CID 160543049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).