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

C86H73Cl2F2N15O15 — CID 159775222

IUPAC2-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
SMILESCc1cc(C(=O)O)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(Cl)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(F)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1Cl.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1F
InChIInChI=1S/C18H17N3O3.2C17H14ClN3O3.2C17H14FN3O3/c1-12-8-14(10-15(9-12)18(23)24)16-11-21(6-7-22)20-17(16)13-2-4-19-5-3-13;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11/h2-5,8-11,22H,6-7H2,1H3,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24)
InChIKeyNGQMOSGGLCWSKM-UHFFFAOYSA-N
MW1665.52 g/mol
LogP13.41
Rot. Bonds25

About 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

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 (PubChem CID 159775222) has the molecular formula C86H73Cl2F2N15O15 and a molecular weight of 1665.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159775222
Molecular FormulaC86H73Cl2F2N15O15
Molecular Weight1665.52 g/mol
Exact Mass1663.48
IUPAC Name2-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
SMILESCc1cc(C(=O)O)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(Cl)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(F)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1Cl.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1F
InChIInChI=1S/C18H17N3O3.2C17H14ClN3O3.2C17H14FN3O3/c1-12-8-14(10-15(9-12)18(23)24)16-11-21(6-7-22)20-17(16)13-2-4-19-5-3-13;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11/h2-5,8-11,22H,6-7H2,1H3,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24)
InChIKeyNGQMOSGGLCWSKM-UHFFFAOYSA-N
XLogP13.41
TPSA441.20 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms120
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001665.52
LogP ≤ 513.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)O)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(Cl)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(F)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1Cl.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1F.
What is the InChIKey of 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?
The InChIKey is NGQMOSGGLCWSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.2C17H14ClN3O3.2C17H14FN3O3/c1-12-8-14(10-15(9-12)18(23)24)16-11-21(6-7-22)20-17(16)13-2-4-19-5-3-13;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11/h2-5,8-11,22H,6-7H2,1H3,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 1665.52 g/mol, XLogP of 13.41, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159775222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).