3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid

C108H88F6N12O13 — CID 158743162

About 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid

3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 158743162) has the molecular formula C108H88F6N12O13 and a molecular weight of 1875.95 g/mol. Its IUPAC name is 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
• PubChem CID: 158743162
• Molecular Formula: C108H88F6N12O13
• Molecular Weight: 1875.95 g/mol
• Exact Mass: 1874.65
• IUPAC Name: 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
• SMILES: CC(F)(F)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)c1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1C.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1C.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)c1
• InChI: InChI=1S/3C18H14F2N2O2.C18H14N2O3.2C18H16N2O2/c1-18(19,20)15-6-8-16(9-7-15)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)15-6-3-7-16(9-15)22-11-14(10-21-22)12-4-2-5-13(8-12)17(23)24;1-18(19,20)15-5-7-16(8-6-15)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;21-18(22)14-3-1-2-13(8-14)15-10-19-20(11-15)16-5-4-12-6-7-23-17(12)9-16;1-12-3-8-17(9-13(12)2)20-11-16(10-19-20)14-4-6-15(7-5-14)18(21)22;1-12-6-7-17(8-13(12)2)20-11-16(10-19-20)14-4-3-5-15(9-14)18(21)22/h3*2-11H,1H3,(H,23,24);1-5,8-11H,6-7H2,(H,21,22);2*3-11H,1-2H3,(H,21,22)
• InChIKey: IMOBLLOQCKSGKW-UHFFFAOYSA-N
• XLogP: 23.93
• TPSA: 339.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.95
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid (CID 158743162) is 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid.

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

The canonical SMILES for 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid is CC(F)(F)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)c1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1C.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1C.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)c1.

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

The InChIKey is IMOBLLOQCKSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14F2N2O2.C18H14N2O3.2C18H16N2O2/c1-18(19,20)15-6-8-16(9-7-15)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)15-6-3-7-16(9-15)22-11-14(10-21-22)12-4-2-5-13(8-12)17(23)24;1-18(19,20)15-5-7-16(8-6-15)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;21-18(22)14-3-1-2-13(8-14)15-10-19-20(11-15)16-5-4-12-6-7-23-17(12)9-16;1-12-3-8-17(9-13(12)2)20-11-16(10-19-20)14-4-6-15(7-5-14)18(21)22;1-12-6-7-17(8-13(12)2)20-11-16(10-19-20)14-4-3-5-15(9-14)18(21)22/h3*2-11H,1H3,(H,23,24);1-5,8-11H,6-7H2,(H,21,22);2*3-11H,1-2H3,(H,21,22).

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

3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 1875.95 g/mol, XLogP of 23.93, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 158743162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).