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

C71H64ClFN12O12 — CID 159736900

IUPAC4-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
SMILESCc1cc(-c2nn(CCO)cc2-c2cccc(C(=O)O)c2C)ccn1.Cc1ccc(C(=O)O)cc1-c1cn(CCO)nc1-c1ccncc1.O=C(O)c1ccc(Cl)c(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1ccc(F)c(-c2cn(CCO)nc2-c2ccncc2)c1
InChIInChI=1S/C19H19N3O3.C18H17N3O3.C17H14ClN3O3.C17H14FN3O3/c1-12-10-14(6-7-20-12)18-17(11-22(21-18)8-9-23)15-4-3-5-16(13(15)2)19(24)25;1-12-2-3-14(18(23)24)10-15(12)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(17(23)24)9-13(15)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11/h3-7,10-11,23H,8-9H2,1-2H3,(H,24,25);2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24)
InChIKeyNBYMMWRLMWOBSS-UHFFFAOYSA-N
MW1331.82 g/mol
LogP10.93
Rot. Bonds20

About 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

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 (PubChem CID 159736900) has the molecular formula C71H64ClFN12O12 and a molecular weight of 1331.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159736900
Molecular FormulaC71H64ClFN12O12
Molecular Weight1331.82 g/mol
Exact Mass1330.44
IUPAC Name4-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
SMILESCc1cc(-c2nn(CCO)cc2-c2cccc(C(=O)O)c2C)ccn1.Cc1ccc(C(=O)O)cc1-c1cn(CCO)nc1-c1ccncc1.O=C(O)c1ccc(Cl)c(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1ccc(F)c(-c2cn(CCO)nc2-c2ccncc2)c1
InChIInChI=1S/C19H19N3O3.C18H17N3O3.C17H14ClN3O3.C17H14FN3O3/c1-12-10-14(6-7-20-12)18-17(11-22(21-18)8-9-23)15-4-3-5-16(13(15)2)19(24)25;1-12-2-3-14(18(23)24)10-15(12)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(17(23)24)9-13(15)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11/h3-7,10-11,23H,8-9H2,1-2H3,(H,24,25);2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24)
InChIKeyNBYMMWRLMWOBSS-UHFFFAOYSA-N
XLogP10.93
TPSA352.96 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.82
LogP ≤ 510.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

6-[[6-Chloro-2-(2-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid;6-[[6-chloro-2-(3-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid;6-[[6-chloro-2-(4-chlorophenyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid;6-[[6-chloro-2-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid;6-[[6-chloro-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 159920794
4-[8-[[1-Tert-butyl-3-(4-chloro-2,5-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[8-[[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;tris(carbon dioxide);8-[[5-chloro-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-chloro-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 161386449
Tetrakis(1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylic acid);bis(4-pyridin-4-ylpyridine)
CID 139203443
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
Methyl 6-[(6-chloro-5-methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate;methyl 6-[[2-(3-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]-hydroxymethyl]pyridine-2-carboxylate
CID 157737619
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
4-[3-Carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate
CID 158826590
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
1-[2-chloro-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]-2-hydroxyethanone;hydroxylamine;2-hydroxy-1-[2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-hydroxy-1-[3-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)phenyl]ethanone;2-methyl-5-(2-phenyl-5-pyridin-4-yl-3H-pyrrol-4-yl)benzoic acid
CID 159944077
1-[1-Benzyl-3-[4-(2-chloro-4-methylphenyl)phenyl]pyrazol-5-yl]ethanone;bis(1-[1-benzyl-3-[4-(2,4-dimethylphenyl)phenyl]pyrazol-5-yl]ethanone);3-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-2-ylmethyl)pyrazole-5-carboxylic acid;3-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrazole-5-carboxylic acid;3-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 160035654
Bis(5-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid);bis(5-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-3-ylmethyl)pyrazole-3-carboxylic acid);bis(5-[4-(2,4-dichlorophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazole-3-carboxylic acid)
CID 160154541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nn(CCO)cc2-c2cccc(C(=O)O)c2C)ccn1.Cc1ccc(C(=O)O)cc1-c1cn(CCO)nc1-c1ccncc1.O=C(O)c1ccc(Cl)c(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1ccc(F)c(-c2cn(CCO)nc2-c2ccncc2)c1.
What is the InChIKey of 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?
The InChIKey is NBYMMWRLMWOBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C18H17N3O3.C17H14ClN3O3.C17H14FN3O3/c1-12-10-14(6-7-20-12)18-17(11-22(21-18)8-9-23)15-4-3-5-16(13(15)2)19(24)25;1-12-2-3-14(18(23)24)10-15(12)16-11-21(8-9-22)20-17(16)13-4-6-19-7-5-13;2*18-15-2-1-12(17(23)24)9-13(15)14-10-21(7-8-22)20-16(14)11-3-5-19-6-4-11/h3-7,10-11,23H,8-9H2,1-2H3,(H,24,25);2-7,10-11,22H,8-9H2,1H3,(H,23,24);2*1-6,9-10,22H,7-8H2,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 1331.82 g/mol, XLogP of 10.93, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159736900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).