4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

C41H34N4O2S — CID 3291885

About 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one

4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 3291885) has the molecular formula C41H34N4O2S and a molecular weight of 646.82 g/mol. Its IUPAC name is 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 3291885
• Molecular Formula: C41H34N4O2S
• Molecular Weight: 646.82 g/mol
• Exact Mass: 646.24
• IUPAC Name: 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: Cc1ccc(COc2ccc(-c3nn(-c4ccccc4)cc3C=C3C(=O)N(c4ccccc4)N=C3CSc3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C41H34N4O2S/c1-29-13-17-31(18-14-29)27-47-36-21-19-32(20-22-36)40-33(26-44(43-40)34-9-5-3-6-10-34)25-38-39(28-48-37-23-15-30(2)16-24-37)42-45(41(38)46)35-11-7-4-8-12-35/h3-26H,27-28H2,1-2H3
• InChIKey: BSINQMAKHOXKFE-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.82
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 3291885) is 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is Cc1ccc(COc2ccc(-c3nn(-c4ccccc4)cc3C=C3C(=O)N(c4ccccc4)N=C3CSc3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The InChIKey is BSINQMAKHOXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4O2S/c1-29-13-17-31(18-14-29)27-47-36-21-19-32(20-22-36)40-33(26-44(43-40)34-9-5-3-6-10-34)25-38-39(28-48-37-23-15-30(2)16-24-37)42-45(41(38)46)35-11-7-4-8-12-35/h3-26H,27-28H2,1-2H3.

What are the key properties of 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 646.82 g/mol, XLogP of 9.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 3291885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).