3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid

C113H100F2N14O16 — CID 159488460

About 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid

3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 159488460) has the molecular formula C113H100F2N14O16 and a molecular weight of 1948.12 g/mol. Its IUPAC name is 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid
• PubChem CID: 159488460
• Molecular Formula: C113H100F2N14O16
• Molecular Weight: 1948.12 g/mol
• Exact Mass: 1946.74
• IUPAC Name: 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid
• SMILES: CC(C)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(C)Oc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(C)Oc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.CC(C)Oc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)nc1.O=C(O)c1cccc(-c2cnn(-c3ccc(-n4cccc4)cc3)c2)c1
• InChI: InChI=1S/C20H15N3O2.4C19H18N2O3.C17H13F2N3O2/c24-20(25)16-5-3-4-15(12-16)17-13-21-23(14-17)19-8-6-18(7-9-19)22-10-1-2-11-22;1-13(2)24-18-9-7-17(8-10-18)21-12-16(11-20-21)14-3-5-15(6-4-14)19(22)23;1-13(2)24-18-8-4-7-17(10-18)21-12-16(11-20-21)14-5-3-6-15(9-14)19(22)23;1-13(2)24-18-5-3-4-17(10-18)21-12-16(11-20-21)14-6-8-15(9-7-14)19(22)23;1-13(2)24-18-8-6-17(7-9-18)21-12-16(11-20-21)14-4-3-5-15(10-14)19(22)23;1-17(18,19)14-5-6-15(20-9-14)22-10-13(8-21-22)11-3-2-4-12(7-11)16(23)24/h1-14H,(H,24,25);4*3-13H,1-2H3,(H,22,23);2-10H,1H3,(H,23,24)
• InChIKey: LXWNBNAUJSCJNJ-UHFFFAOYSA-N
• XLogP: 23.87
• TPSA: 385.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.12
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid?

The IUPAC name of 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid (CID 159488460) is 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid.

What is the SMILES notation for 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid?

The canonical SMILES for 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid is CC(C)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(C)Oc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(C)Oc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.CC(C)Oc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)nc1.O=C(O)c1cccc(-c2cnn(-c3ccc(-n4cccc4)cc3)c2)c1.

What is the InChIKey of 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid?

The InChIKey is LXWNBNAUJSCJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.4C19H18N2O3.C17H13F2N3O2/c24-20(25)16-5-3-4-15(12-16)17-13-21-23(14-17)19-8-6-18(7-9-19)22-10-1-2-11-22;1-13(2)24-18-9-7-17(8-10-18)21-12-16(11-20-21)14-3-5-15(6-4-14)19(22)23;1-13(2)24-18-8-4-7-17(10-18)21-12-16(11-20-21)14-5-3-6-15(9-14)19(22)23;1-13(2)24-18-5-3-4-17(10-18)21-12-16(11-20-21)14-6-8-15(9-7-14)19(22)23;1-13(2)24-18-8-6-17(7-9-18)21-12-16(11-20-21)14-4-3-5-15(10-14)19(22)23;1-17(18,19)14-5-6-15(20-9-14)22-10-13(8-21-22)11-3-2-4-12(7-11)16(23)24/h1-14H,(H,24,25);4*3-13H,1-2H3,(H,22,23);2-10H,1H3,(H,23,24).

What are the key properties of 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid?

3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 1948.12 g/mol, XLogP of 23.87, 28 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 159488460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).