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

C37H33ClN4O2S — CID 18806448

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

(4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 18806448) has the molecular formula C37H33ClN4O2S and a molecular weight of 633.22 g/mol. Its IUPAC name is (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 18806448
• Molecular Formula: C37H33ClN4O2S
• Molecular Weight: 633.22 g/mol
• Exact Mass: 632.20
• IUPAC Name: (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1Cl
• InChI: InChI=1S/C37H33ClN4O2S/c1-3-4-21-44-35-20-17-27(23-33(35)38)36-28(24-41(40-36)29-11-7-5-8-12-29)22-32-34(25-45-31-18-15-26(2)16-19-31)39-42(37(32)43)30-13-9-6-10-14-30/h5-20,22-24H,3-4,21,25H2,1-2H3/b32-22-
• InChIKey: SNLPDLFDFHHLHG-JDCMOKTRSA-N
• XLogP: 9.26
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.22
LogP ≤ 5	9.26
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-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 18806448) is (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1Cl.

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

The InChIKey is SNLPDLFDFHHLHG-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H33ClN4O2S/c1-3-4-21-44-35-20-17-27(23-33(35)38)36-28(24-41(40-36)29-11-7-5-8-12-29)22-32-34(25-45-31-18-15-26(2)16-19-31)39-42(37(32)43)30-13-9-6-10-14-30/h5-20,22-24H,3-4,21,25H2,1-2H3/b32-22-.

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

(4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 633.22 g/mol, XLogP of 9.26, 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-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 18806448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).