3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)

C103H83FN12O18 — CID 158182456

About 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)

3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid) (PubChem CID 158182456) has the molecular formula C103H83FN12O18 and a molecular weight of 1795.86 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid).

Molecular Properties

• Compound Name: 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)
• PubChem CID: 158182456
• Molecular Formula: C103H83FN12O18
• Molecular Weight: 1795.86 g/mol
• Exact Mass: 1794.59
• IUPAC Name: 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)
• SMILES: COC(=O)c1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1F
• InChI: InChI=1S/C18H14N2O4.C17H13FN2O2.4C17H14N2O3/c1-24-18(23)14-6-3-7-15(11-14)20-9-8-16(19-20)12-4-2-5-13(10-12)17(21)22;1-11-5-6-14(10-15(11)18)20-8-7-16(19-20)12-3-2-4-13(9-12)17(21)22;2*1-22-15-7-3-6-14(11-15)19-9-8-16(18-19)12-4-2-5-13(10-12)17(20)21;2*1-22-15-7-5-14(6-8-15)19-10-9-16(18-19)12-3-2-4-13(11-12)17(20)21/h2-11H,1H3,(H,21,22);2-10H,1H3,(H,21,22);4*2-11H,1H3,(H,20,21)
• InChIKey: FYTKKISAXGJQHZ-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 393.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.86
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)?

The IUPAC name of 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid) (CID 158182456) is 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid).

What is the SMILES notation for 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)?

The canonical SMILES for 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid) is COC(=O)c1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)c1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)n2)cc1F.

What is the InChIKey of 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)?

The InChIKey is FYTKKISAXGJQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.C17H13FN2O2.4C17H14N2O3/c1-24-18(23)14-6-3-7-15(11-14)20-9-8-16(19-20)12-4-2-5-13(10-12)17(21)22;1-11-5-6-14(10-15(11)18)20-8-7-16(19-20)12-3-2-4-13(9-12)17(21)22;2*1-22-15-7-3-6-14(11-15)19-9-8-16(18-19)12-4-2-5-13(10-12)17(20)21;2*1-22-15-7-5-14(6-8-15)19-10-9-16(18-19)12-3-2-4-13(11-12)17(20)21/h2-11H,1H3,(H,21,22);2-10H,1H3,(H,21,22);4*2-11H,1H3,(H,20,21).

What are the key properties of 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid)?

3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid) has a molecular weight of 1795.86 g/mol, XLogP of 19.69, 23 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-methoxycarbonylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(3-methoxyphenyl)pyrazol-3-yl]benzoic acid);bis(3-[1-(4-methoxyphenyl)pyrazol-3-yl]benzoic acid) is sourced from PubChem (CID 158182456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).