3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea

C90H78Cl4F2N22O8 — CID 158682171

About 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea

3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea (PubChem CID 158682171) has the molecular formula C90H78Cl4F2N22O8 and a molecular weight of 1775.57 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea
• PubChem CID: 158682171
• Molecular Formula: C90H78Cl4F2N22O8
• Molecular Weight: 1775.57 g/mol
• Exact Mass: 1772.51
• IUPAC Name: 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea
• SMILES: CCN1C=C(c2cccc(N(O)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccncn2)N1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3)c2)c(-c2ccncn2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3cccc(Cl)c3)c2)c(-c2ccncc2)n1
• InChI: InChI=1S/C23H19ClFN5O2.C23H20ClN5O2.C22H20Cl2N6O2.C22H19FN6O2/c1-2-29-14-19(22(28-29)15-8-10-26-11-9-15)16-4-3-5-18(12-16)30(32)23(31)27-21-7-6-17(24)13-20(21)25;1-2-28-15-21(22(27-28)16-9-11-25-12-10-16)17-5-3-8-20(13-17)29(31)23(30)26-19-7-4-6-18(24)14-19;1-2-29-12-17(21(28-29)20-8-9-25-13-26-20)14-4-3-5-16(10-14)30(32)22(31)27-15-6-7-18(23)19(24)11-15;1-2-28-13-19(21(27-28)20-10-11-24-14-25-20)15-4-3-5-18(12-15)29(31)22(30)26-17-8-6-16(23)7-9-17/h3-14,32H,2H2,1H3,(H,27,31);3-15,31H,2H2,1H3,(H,26,30);3-13,21,28,32H,2H2,1H3,(H,27,31);3-14,31H,2H2,1H3,(H,26,30)
• InChIKey: IFGRJBICQJRSHY-UHFFFAOYSA-N
• XLogP: 21.29
• TPSA: 356.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1775.57
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea?

The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea (CID 158682171) is 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea.

What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea?

The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea is CCN1C=C(c2cccc(N(O)C(=O)Nc3ccc(Cl)c(Cl)c3)c2)C(c2ccncn2)N1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(Cl)cc3F)c2)c(-c2ccncc2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3ccc(F)cc3)c2)c(-c2ccncn2)n1.CCn1cc(-c2cccc(N(O)C(=O)Nc3cccc(Cl)c3)c2)c(-c2ccncc2)n1.

What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea?

The InChIKey is IFGRJBICQJRSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2.C23H20ClN5O2.C22H20Cl2N6O2.C22H19FN6O2/c1-2-29-14-19(22(28-29)15-8-10-26-11-9-15)16-4-3-5-18(12-16)30(32)23(31)27-21-7-6-17(24)13-20(21)25;1-2-28-15-21(22(27-28)16-9-11-25-12-10-16)17-5-3-8-20(13-17)29(31)23(30)26-19-7-4-6-18(24)14-19;1-2-29-12-17(21(28-29)20-8-9-25-13-26-20)14-4-3-5-16(10-14)30(32)22(31)27-15-6-7-18(23)19(24)11-15;1-2-28-13-19(21(27-28)20-10-11-24-14-25-20)15-4-3-5-18(12-15)29(31)22(30)26-17-8-6-16(23)7-9-17/h3-14,32H,2H2,1H3,(H,27,31);3-15,31H,2H2,1H3,(H,26,30);3-13,21,28,32H,2H2,1H3,(H,27,31);3-14,31H,2H2,1H3,(H,26,30).

What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea?

3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea has a molecular weight of 1775.57 g/mol, XLogP of 21.29, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-fluorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3-chlorophenyl)-1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-1-hydroxyurea;3-(3,4-dichlorophenyl)-1-[3-(2-ethyl-5-pyrimidin-4-yl-1,5-dihydropyrazol-4-yl)phenyl]-1-hydroxyurea;1-[3-(1-ethyl-3-pyrimidin-4-ylpyrazol-4-yl)phenyl]-3-(4-fluorophenyl)-1-hydroxyurea is sourced from PubChem (CID 158682171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).