3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid

C109H88F4N12O19 — CID 158682090

About 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid

3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 158682090) has the molecular formula C109H88F4N12O19 and a molecular weight of 1945.96 g/mol. Its IUPAC name is 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid
• PubChem CID: 158682090
• Molecular Formula: C109H88F4N12O19
• Molecular Weight: 1945.96 g/mol
• Exact Mass: 1944.62
• IUPAC Name: 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid
• SMILES: CC(C)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)Oc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.CC(F)(F)Oc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)cc1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCCO4)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCCO4)c2)c1
• InChI: InChI=1S/C19H18N2O2.2C18H14F2N2O3.2C18H14N2O4.C18H14N2O3/c1-13(2)14-6-8-18(9-7-14)21-12-17(11-20-21)15-4-3-5-16(10-15)19(22)23;1-18(19,20)25-16-7-3-6-15(9-16)22-11-14(10-21-22)12-4-2-5-13(8-12)17(23)24;1-18(19,20)25-16-4-2-3-15(9-16)22-11-14(10-21-22)12-5-7-13(8-6-12)17(23)24;21-18(22)13-3-1-12(2-4-13)14-10-19-20(11-14)15-5-6-16-17(9-15)24-8-7-23-16;21-18(22)13-3-1-2-12(8-13)14-10-19-20(11-14)15-4-5-16-17(9-15)24-7-6-23-16;21-18(22)14-3-1-12(2-4-14)15-10-19-20(11-15)16-6-5-13-7-8-23-17(13)9-16/h3-13H,1-2H3,(H,22,23);2*2-11H,1H3,(H,23,24);1-6,9-11H,7-8H2,(H,21,22);1-5,8-11H,6-7H2,(H,21,22);1-6,9-11H,7-8H2,(H,21,22)
• InChIKey: IFGKZABOEOXPAQ-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 395.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.96
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid?

The IUPAC name of 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid (CID 158682090) is 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid?

The canonical SMILES for 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid is CC(C)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)Oc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.CC(F)(F)Oc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)cc1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCCO4)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCCO4)c2)c1.

What is the InChIKey of 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid?

The InChIKey is IFGKZABOEOXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.2C18H14F2N2O3.2C18H14N2O4.C18H14N2O3/c1-13(2)14-6-8-18(9-7-14)21-12-17(11-20-21)15-4-3-5-16(10-15)19(22)23;1-18(19,20)25-16-7-3-6-15(9-16)22-11-14(10-21-22)12-4-2-5-13(8-12)17(23)24;1-18(19,20)25-16-4-2-3-15(9-16)22-11-14(10-21-22)12-5-7-13(8-6-12)17(23)24;21-18(22)13-3-1-12(2-4-13)14-10-19-20(11-14)15-5-6-16-17(9-15)24-8-7-23-16;21-18(22)13-3-1-2-12(8-13)14-10-19-20(11-14)15-4-5-16-17(9-15)24-7-6-23-16;21-18(22)14-3-1-12(2-4-14)15-10-19-20(11-15)16-6-5-13-7-8-23-17(13)9-16/h3-13H,1-2H3,(H,22,23);2*2-11H,1H3,(H,23,24);1-6,9-11H,7-8H2,(H,21,22);1-5,8-11H,6-7H2,(H,21,22);1-6,9-11H,7-8H2,(H,21,22).

What are the key properties of 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid?

3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 1945.96 g/mol, XLogP of 22.01, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 158682090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).