4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid

C133H105FN16O17 — CID 157430290

About 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid

4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid (PubChem CID 157430290) has the molecular formula C133H105FN16O17 and a molecular weight of 2218.40 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid
• PubChem CID: 157430290
• Molecular Formula: C133H105FN16O17
• Molecular Weight: 2218.40 g/mol
• Exact Mass: 2216.78
• IUPAC Name: 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid
• SMILES: COc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-n2cc(-c3ccccc3)cn2)cc1.O=C(O)c1ccc(-n2cc(-c3ccccc3F)cn2)cc1.O=C(O)c1cccc(-n2cc(-c3ccccc3)cn2)c1
• InChI: InChI=1S/C17H14N2O3.4C17H14N2O2.C16H11FN2O2.2C16H12N2O2/c1-22-16-7-5-15(6-8-16)19-11-14(10-18-19)12-3-2-4-13(9-12)17(20)21;2*1-12-4-2-5-13(8-12)15-10-18-19(11-15)16-7-3-6-14(9-16)17(20)21;2*1-12-3-2-4-14(9-12)15-10-18-19(11-15)16-7-5-13(6-8-16)17(20)21;17-15-4-2-1-3-14(15)12-9-18-19(10-12)13-7-5-11(6-8-13)16(20)21;19-16(20)13-7-4-8-15(9-13)18-11-14(10-17-18)12-5-2-1-3-6-12;19-16(20)13-6-8-15(9-7-13)18-11-14(10-17-18)12-4-2-1-3-5-12/h2-11H,1H3,(H,20,21);4*2-11H,1H3,(H,20,21);1-10H,(H,20,21);2*1-11H,(H,19,20)
• InChIKey: BQLGSNLOPJVUER-UHFFFAOYSA-N
• XLogP: 27.28
• TPSA: 450.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.40
LogP ≤ 5	27.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid?

The IUPAC name of 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid (CID 157430290) is 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid.

What is the SMILES notation for 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid?

The canonical SMILES for 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid is COc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-n2cc(-c3ccccc3)cn2)cc1.O=C(O)c1ccc(-n2cc(-c3ccccc3F)cn2)cc1.O=C(O)c1cccc(-n2cc(-c3ccccc3)cn2)c1.

What is the InChIKey of 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid?

The InChIKey is BQLGSNLOPJVUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3.4C17H14N2O2.C16H11FN2O2.2C16H12N2O2/c1-22-16-7-5-15(6-8-16)19-11-14(10-18-19)12-3-2-4-13(9-12)17(20)21;2*1-12-4-2-5-13(8-12)15-10-18-19(11-15)16-7-3-6-14(9-16)17(20)21;2*1-12-3-2-4-14(9-12)15-10-18-19(11-15)16-7-5-13(6-8-16)17(20)21;17-15-4-2-1-3-14(15)12-9-18-19(10-12)13-7-5-11(6-8-13)16(20)21;19-16(20)13-7-4-8-15(9-13)18-11-14(10-17-18)12-5-2-1-3-6-12;19-16(20)13-6-8-15(9-7-13)18-11-14(10-17-18)12-4-2-1-3-5-12/h2-11H,1H3,(H,20,21);4*2-11H,1H3,(H,20,21);1-10H,(H,20,21);2*1-11H,(H,19,20).

What are the key properties of 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid?

4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid has a molecular weight of 2218.40 g/mol, XLogP of 27.28, 25 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrazol-4-yl]benzoic acid;bis(3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid);3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 157430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).