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

C37H34N4OS2 — CID 6192235

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

(4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 6192235) has the molecular formula C37H34N4OS2 and a molecular weight of 614.84 g/mol. Its IUPAC name is (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 6192235
• Molecular Formula: C37H34N4OS2
• Molecular Weight: 614.84 g/mol
• Exact Mass: 614.22
• IUPAC Name: (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1
• InChI: InChI=1S/C37H34N4OS2/c1-3-4-23-43-32-21-17-28(18-22-32)36-29(25-40(39-36)30-11-7-5-8-12-30)24-34-35(26-44-33-19-15-27(2)16-20-33)38-41(37(34)42)31-13-9-6-10-14-31/h5-22,24-25H,3-4,23,26H2,1-2H3/b34-24-
• InChIKey: WOGCMLOTXNNQRD-BCJTWVECSA-N
• XLogP: 9.32
• TPSA: 50.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.84
LogP ≤ 5	9.32
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 6192235) is (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1.

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

The InChIKey is WOGCMLOTXNNQRD-BCJTWVECSA-N. The full InChI is InChI=1S/C37H34N4OS2/c1-3-4-23-43-32-21-17-28(18-22-32)36-29(25-40(39-36)30-11-7-5-8-12-30)24-34-35(26-44-33-19-15-27(2)16-20-33)38-41(37(34)42)31-13-9-6-10-14-31/h5-22,24-25H,3-4,23,26H2,1-2H3/b34-24-.

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

(4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 614.84 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6192235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).