2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
C107H90Cl2F4N18O21 — CID 158928464
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(COc2ccnn2-c2cc(C(=O)O)ccn2)ccc1F.Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c3c2CCO3)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c3c2CCO3)c1
InChIInChI=1S/C20H20FN3O4.C18H14ClN3O4.C18H14FN3O4.C17H14ClN3O3.2C17H14FN3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;2*19-14-2-1-12(13-5-8-25-17(13)14)10-26-16-4-7-21-22(16)15-9-11(18(23)24)3-6-20-15;2*1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15;1-11-8-12(2-3-14(11)18)10-24-16-5-7-20-21(16)15-9-13(17(22)23)4-6-19-15/h3-10,13H,11-12H2,1-2H3,(H,25,26);2*1-4,6-7,9H,5,8,10H2,(H,23,24);3*2-9H,10H2,1H3,(H,22,23)
InChIKeyJISVIZDQWQEIFV-UHFFFAOYSA-N
MW2110.90 g/mol
LogP18.96
Rot. Bonds33
About 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 158928464) has the molecular formula C107H90Cl2F4N18O21 and a molecular weight of 2110.90 g/mol. Its IUPAC name is 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
Molecular Properties
| Compound Name | 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 158928464 |
| Molecular Formula | C107H90Cl2F4N18O21 |
| Molecular Weight | 2110.90 g/mol |
| Exact Mass | 2108.58 |
| IUPAC Name | 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid |
| SMILES | CC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(COc2ccnn2-c2cc(C(=O)O)ccn2)ccc1F.Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c3c2CCO3)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c3c2CCO3)c1 |
| InChI | InChI=1S/C20H20FN3O4.C18H14ClN3O4.C18H14FN3O4.C17H14ClN3O3.2C17H14FN3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;2*19-14-2-1-12(13-5-8-25-17(13)14)10-26-16-4-7-21-22(16)15-9-11(18(23)24)3-6-20-15;2*1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15;1-11-8-12(2-3-14(11)18)10-24-16-5-7-20-21(16)15-9-13(17(22)23)4-6-19-15/h3-10,13H,11-12H2,1-2H3,(H,25,26);2*1-4,6-7,9H,5,8,10H2,(H,23,24);3*2-9H,10H2,1H3,(H,22,23) |
| InChIKey | JISVIZDQWQEIFV-UHFFFAOYSA-N |
| XLogP | 18.96 |
| TPSA | 491.13 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2110.90 |
| LogP ≤ 5 | 18.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 158928464) is 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is CC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(COc2ccnn2-c2cc(C(=O)O)ccn2)ccc1F.Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.Cc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c3c2CCO3)c1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c3c2CCO3)c1.
What is the InChIKey of 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is JISVIZDQWQEIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4.C18H14ClN3O4.C18H14FN3O4.C17H14ClN3O3.2C17H14FN3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;2*19-14-2-1-12(13-5-8-25-17(13)14)10-26-16-4-7-21-22(16)15-9-11(18(23)24)3-6-20-15;2*1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15;1-11-8-12(2-3-14(11)18)10-24-16-5-7-20-21(16)15-9-13(17(22)23)4-6-19-15/h3-10,13H,11-12H2,1-2H3,(H,25,26);2*1-4,6-7,9H,5,8,10H2,(H,23,24);3*2-9H,10H2,1H3,(H,22,23).
What are the key properties of 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 2110.90 g/mol, XLogP of 18.96, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(7-chloro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(7-fluoro-2,3-dihydro-1-benzofuran-4-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-fluoro-3-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158928464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158928464 — identifiers, structure, computed properties (public domain)
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