3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid

C131H103N19O20 — CID 158656892

About 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid

3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid (PubChem CID 158656892) has the molecular formula C131H103N19O20 and a molecular weight of 2263.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid
• PubChem CID: 158656892
• Molecular Formula: C131H103N19O20
• Molecular Weight: 2263.38 g/mol
• Exact Mass: 2261.76
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid
• SMILES: CN(C)c1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)cc1.COc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.COc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-n2cc(-c3ccccc3)cn2)cc1.O=C(O)c1ccc(-n2cc(-c3ccccn3)cn2)cc1.O=C(O)c1cccc(-n2cc(-c3ccc4c(c3)OCO4)cn2)c1.O=C(O)c1cccc(-n2cc(-c3ccccc3)cn2)c1.O=C(O)c1cccc(-n2cc(-c3ccccn3)cn2)c1
• InChI: InChI=1S/C18H17N3O2.C17H12N2O4.2C17H14N2O3.2C16H12N2O2.2C15H11N3O2/c1-20(2)16-8-6-13(7-9-16)15-11-19-21(12-15)17-5-3-4-14(10-17)18(22)23;20-17(21)12-2-1-3-14(6-12)19-9-13(8-18-19)11-4-5-15-16(7-11)23-10-22-15;1-22-16-7-3-4-12(9-16)14-10-18-19(11-14)15-6-2-5-13(8-15)17(20)21;1-22-16-4-2-3-13(9-16)14-10-18-19(11-14)15-7-5-12(6-8-15)17(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;19-15(20)11-4-3-5-13(8-11)18-10-12(9-17-18)14-6-1-2-7-16-14;19-15(20)11-4-6-13(7-5-11)18-10-12(9-17-18)14-3-1-2-8-16-14/h3-12H,1-2H3,(H,22,23);1-9H,10H2,(H,20,21);2*2-11H,1H3,(H,20,21);2*1-11H,(H,19,20);2*1-10H,(H,19,20)
• InChIKey: ICGFUANJYWGLDL-UHFFFAOYSA-N
• XLogP: 24.50
• TPSA: 506.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.38
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid (CID 158656892) is 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid is CN(C)c1ccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)cc1.COc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.COc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1ccc(-n2cc(-c3ccccc3)cn2)cc1.O=C(O)c1ccc(-n2cc(-c3ccccn3)cn2)cc1.O=C(O)c1cccc(-n2cc(-c3ccc4c(c3)OCO4)cn2)c1.O=C(O)c1cccc(-n2cc(-c3ccccc3)cn2)c1.O=C(O)c1cccc(-n2cc(-c3ccccn3)cn2)c1.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid?

The InChIKey is ICGFUANJYWGLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C17H12N2O4.2C17H14N2O3.2C16H12N2O2.2C15H11N3O2/c1-20(2)16-8-6-13(7-9-16)15-11-19-21(12-15)17-5-3-4-14(10-17)18(22)23;20-17(21)12-2-1-3-14(6-12)19-9-13(8-18-19)11-4-5-15-16(7-11)23-10-22-15;1-22-16-7-3-4-12(9-16)14-10-18-19(11-14)15-6-2-5-13(8-15)17(20)21;1-22-16-4-2-3-13(9-16)14-10-18-19(11-14)15-7-5-12(6-8-15)17(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;19-15(20)11-4-3-5-13(8-11)18-10-12(9-17-18)14-6-1-2-7-16-14;19-15(20)11-4-6-13(7-5-11)18-10-12(9-17-18)14-3-1-2-8-16-14/h3-12H,1-2H3,(H,22,23);1-9H,10H2,(H,20,21);2*2-11H,1H3,(H,20,21);2*1-11H,(H,19,20);2*1-10H,(H,19,20).

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid?

3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid has a molecular weight of 2263.38 g/mol, XLogP of 24.50, 27 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)pyrazol-1-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-(4-phenylpyrazol-1-yl)benzoic acid;4-(4-phenylpyrazol-1-yl)benzoic acid;3-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid;4-(4-pyridin-2-ylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 158656892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).