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)

C108H79BrFN15O10 — CID 160988322

IUPAC2-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)
SMILESCc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F
InChIInChI=1S/3C22H17N3O2.C21H14BrN3O2.C21H14FN3O2/c3*1-15-7-8-17(13-19(15)22(26)27)20-14-25(18-5-3-2-4-6-18)24-21(20)16-9-11-23-12-10-16;2*22-19-7-6-15(12-17(19)21(26)27)18-13-25(16-4-2-1-3-5-16)24-20(18)14-8-10-23-11-9-14/h3*2-14H,1H3,(H,26,27);2*1-13H,(H,26,27)
InChIKeyTUGXKVDTWWOTIY-UHFFFAOYSA-N
MW1845.82 g/mol
LogP23.32
Rot. Bonds20

About 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)

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) (PubChem CID 160988322) has the molecular formula C108H79BrFN15O10 and a molecular weight of 1845.82 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-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)
PubChem CID160988322
Molecular FormulaC108H79BrFN15O10
Molecular Weight1845.82 g/mol
Exact Mass1843.53
IUPAC Name2-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)
SMILESCc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F
InChIInChI=1S/3C22H17N3O2.C21H14BrN3O2.C21H14FN3O2/c3*1-15-7-8-17(13-19(15)22(26)27)20-14-25(18-5-3-2-4-6-18)24-21(20)16-9-11-23-12-10-16;2*22-19-7-6-15(12-17(19)21(26)27)18-13-25(16-4-2-1-3-5-16)24-20(18)14-8-10-23-11-9-14/h3*2-14H,1H3,(H,26,27);2*1-13H,(H,26,27)
InChIKeyTUGXKVDTWWOTIY-UHFFFAOYSA-N
XLogP23.32
TPSA340.05 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.82
LogP ≤ 523.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

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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-Chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;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;3-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157971127
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
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-(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
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 160794378

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2cn(-c3ccccc3)nc2-c2ccncc2)cc1C(=O)O.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1Br.O=C(O)c1cc(-c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F.
What is the InChIKey of 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)?
The InChIKey is TUGXKVDTWWOTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H17N3O2.C21H14BrN3O2.C21H14FN3O2/c3*1-15-7-8-17(13-19(15)22(26)27)20-14-25(18-5-3-2-4-6-18)24-21(20)16-9-11-23-12-10-16;2*22-19-7-6-15(12-17(19)21(26)27)18-13-25(16-4-2-1-3-5-16)24-20(18)14-8-10-23-11-9-14/h3*2-14H,1H3,(H,26,27);2*1-13H,(H,26,27).
What are the key properties of 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)?
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) has a molecular weight of 1845.82 g/mol, XLogP of 23.32, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160988322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).