3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol

C39H27Cl2F4N5O2 — CID 159031434

About 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol

3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 159031434) has the molecular formula C39H27Cl2F4N5O2 and a molecular weight of 744.58 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
• PubChem CID: 159031434
• Molecular Formula: C39H27Cl2F4N5O2
• Molecular Weight: 744.58 g/mol
• Exact Mass: 743.15
• IUPAC Name: 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol
• SMILES: Cn1nc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1ccc(F)cc1F.Cn1nc(-c2ccc(Cl)cc2)c(C=O)c1-c1ccc(F)cc1F
• InChI: InChI=1S/C22H16ClF2N3O.C17H11ClF2N2O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13;1-22-17(13-7-6-12(19)8-15(13)20)14(9-23)16(21-22)10-2-4-11(18)5-3-10/h2-12,22,29H,1H3;2-9H,1H3
• InChIKey: JUXYUAQAXKRJAP-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.58
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?

The IUPAC name of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol (CID 159031434) is 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol.

What is the SMILES notation for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?

The canonical SMILES for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol is Cn1nc(-c2ccc(Cl)cc2)c(C(O)c2cccnc2)c1-c1ccc(F)cc1F.Cn1nc(-c2ccc(Cl)cc2)c(C=O)c1-c1ccc(F)cc1F.

What is the InChIKey of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?

The InChIKey is JUXYUAQAXKRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O.C17H11ClF2N2O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13;1-22-17(13-7-6-12(19)8-15(13)20)14(9-23)16(21-22)10-2-4-11(18)5-3-10/h2-12,22,29H,1H3;2-9H,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol?

3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 744.58 g/mol, XLogP of 9.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazole-4-carbaldehyde;[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 159031434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).