4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid

C84H69F2N13O12 — CID 157106943

About 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid

4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid (PubChem CID 157106943) has the molecular formula C84H69F2N13O12 and a molecular weight of 1490.55 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid
• PubChem CID: 157106943
• Molecular Formula: C84H69F2N13O12
• Molecular Weight: 1490.55 g/mol
• Exact Mass: 1489.52
• IUPAC Name: 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid
• SMILES: CC(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CN(C)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.O=C(O)c1ccc(-c2cnn(-c3cccnc3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3cccnc3)c2)c1
• InChI: InChI=1S/2C18H15FN2O3.C18H17N3O2.2C15H11N3O2/c2*1-12(19)24-17-8-6-16(7-9-17)21-11-15(10-20-21)13-2-4-14(5-3-13)18(22)23;1-20(2)16-7-9-17(10-8-16)21-12-15(11-19-21)13-3-5-14(6-4-13)18(22)23;19-15(20)12-4-1-3-11(7-12)13-8-17-18(10-13)14-5-2-6-16-9-14;19-15(20)12-5-3-11(4-6-12)13-8-17-18(10-13)14-2-1-7-16-9-14/h2*2-12H,1H3,(H,22,23);3-12H,1-2H3,(H,22,23);2*1-10H,(H,19,20)
• InChIKey: AGKFSYVVQBFGMN-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 323.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.55
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid?

The IUPAC name of 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid (CID 157106943) is 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid.

What is the SMILES notation for 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid?

The canonical SMILES for 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid is CC(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CN(C)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.O=C(O)c1ccc(-c2cnn(-c3cccnc3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3cccnc3)c2)c1.

What is the InChIKey of 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid?

The InChIKey is AGKFSYVVQBFGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15FN2O3.C18H17N3O2.2C15H11N3O2/c2*1-12(19)24-17-8-6-16(7-9-17)21-11-15(10-20-21)13-2-4-14(5-3-13)18(22)23;1-20(2)16-7-9-17(10-8-16)21-12-15(11-19-21)13-3-5-14(6-4-13)18(22)23;19-15(20)12-4-1-3-11(7-12)13-8-17-18(10-13)14-5-2-6-16-9-14;19-15(20)12-5-3-11(4-6-12)13-8-17-18(10-13)14-2-1-7-16-9-14/h2*2-12H,1H3,(H,22,23);3-12H,1-2H3,(H,22,23);2*1-10H,(H,19,20).

What are the key properties of 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid?

4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid has a molecular weight of 1490.55 g/mol, XLogP of 16.43, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;bis(4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid);3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 157106943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).