3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid

C90H68F6N10O12 — CID 159385717

About 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid

3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 159385717) has the molecular formula C90H68F6N10O12 and a molecular weight of 1595.58 g/mol. Its IUPAC name is 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid
• PubChem CID: 159385717
• Molecular Formula: C90H68F6N10O12
• Molecular Weight: 1595.58 g/mol
• Exact Mass: 1594.49
• IUPAC Name: 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid
• SMILES: CC(F)C(F)(F)Oc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c(F)c1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c(F)c1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1F.O=C(O)c1cccc(-c2ccn(-c3ccc(-c4ccco4)cc3)n2)c1
• InChI: InChI=1S/C20H14N2O3.C19H15F3N2O3.3C17H13FN2O2/c23-20(24)16-4-1-3-15(13-16)18-10-11-22(21-18)17-8-6-14(7-9-17)19-5-2-12-25-19;1-12(20)19(21,22)27-16-7-5-15(6-8-16)24-10-9-17(23-24)13-3-2-4-14(11-13)18(25)26;1-11-4-2-7-15(16(11)18)20-9-8-14(19-20)12-5-3-6-13(10-12)17(21)22;2*1-11-5-6-16(14(18)9-11)20-8-7-15(19-20)12-3-2-4-13(10-12)17(21)22/h1-13H,(H,23,24);2-12H,1H3,(H,25,26);3*2-10H,1H3,(H,21,22)
• InChIKey: LLLSSDDLPNXMEM-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 297.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.58
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid?

The IUPAC name of 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid (CID 159385717) is 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid?

The canonical SMILES for 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid is CC(F)C(F)(F)Oc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c(F)c1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c(F)c1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1F.O=C(O)c1cccc(-c2ccn(-c3ccc(-c4ccco4)cc3)n2)c1.

What is the InChIKey of 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid?

The InChIKey is LLLSSDDLPNXMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3.C19H15F3N2O3.3C17H13FN2O2/c23-20(24)16-4-1-3-15(13-16)18-10-11-22(21-18)17-8-6-14(7-9-17)19-5-2-12-25-19;1-12(20)19(21,22)27-16-7-5-15(6-8-16)24-10-9-17(23-24)13-3-2-4-14(11-13)18(25)26;1-11-4-2-7-15(16(11)18)20-9-8-14(19-20)12-5-3-6-13(10-12)17(21)22;2*1-11-5-6-16(14(18)9-11)20-8-7-15(19-20)12-3-2-4-13(10-12)17(21)22/h1-13H,(H,23,24);2-12H,1H3,(H,25,26);3*2-10H,1H3,(H,21,22).

What are the key properties of 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid?

3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 1595.58 g/mol, XLogP of 20.12, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 159385717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).