3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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

C109H92F4N12O14 — CID 162086502

About 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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 162086502) has the molecular formula C109H92F4N12O14 and a molecular weight of 1870.00 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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: 162086502
• Molecular Formula: C109H92F4N12O14
• Molecular Weight: 1870.00 g/mol
• Exact Mass: 1868.68
• IUPAC Name: 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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(C)(C)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)c1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.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)OCO4)c2)c1
• InChI: InChI=1S/C20H20N2O2.2C18H14F2N2O2.2C18H16N2O2.C17H12N2O4/c1-20(2,3)17-7-9-18(10-8-17)22-13-16(12-21-22)14-5-4-6-15(11-14)19(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)15-3-2-4-16(9-15)22-11-14(10-21-22)12-5-7-13(8-6-12)17(23)24;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;20-17(21)12-3-1-2-11(6-12)13-8-18-19(9-13)14-4-5-15-16(7-14)23-10-22-15/h4-13H,1-3H3,(H,23,24);2*2-11H,1H3,(H,23,24);2*3-11H,1-2H3,(H,21,22);1-9H,10H2,(H,20,21)
• InChIKey: ZDANPQDJLUORHQ-UHFFFAOYSA-N
• XLogP: 23.91
• TPSA: 349.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.00
LogP ≤ 5	23.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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 162086502) is 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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(C)(C)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.CC(F)(F)c1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.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)OCO4)c2)c1.

What is the InChIKey of 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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 ZDANPQDJLUORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.2C18H14F2N2O2.2C18H16N2O2.C17H12N2O4/c1-20(2,3)17-7-9-18(10-8-17)22-13-16(12-21-22)14-5-4-6-15(11-14)19(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)15-3-2-4-16(9-15)22-11-14(10-21-22)12-5-7-13(8-6-12)17(23)24;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;20-17(21)12-3-1-2-11(6-12)13-8-18-19(9-13)14-4-5-15-16(7-14)23-10-22-15/h4-13H,1-3H3,(H,23,24);2*2-11H,1H3,(H,23,24);2*3-11H,1-2H3,(H,21,22);1-9H,10H2,(H,20,21).

What are the key properties of 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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 1870.00 g/mol, XLogP of 23.91, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(1,3-benzodioxol-5-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]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 162086502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).