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

C36H31ClN4O2S — CID 18806428

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

(4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (PubChem CID 18806428) has the molecular formula C36H31ClN4O2S and a molecular weight of 619.19 g/mol. Its IUPAC name is (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• PubChem CID: 18806428
• Molecular Formula: C36H31ClN4O2S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.19
• IUPAC Name: (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1Cl
• InChI: InChI=1S/C36H31ClN4O2S/c1-3-20-43-34-19-16-26(22-32(34)37)35-27(23-40(39-35)28-10-6-4-7-11-28)21-31-33(24-44-30-17-14-25(2)15-18-30)38-41(36(31)42)29-12-8-5-9-13-29/h4-19,21-23H,3,20,24H2,1-2H3/b31-21-
• InChIKey: GIRGKIOZDANPAJ-YQYKVWLJSA-N
• XLogP: 8.87
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	8.87
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 (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one (CID 18806428) is (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1Cl.

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

The InChIKey is GIRGKIOZDANPAJ-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H31ClN4O2S/c1-3-20-43-34-19-16-26(22-32(34)37)35-27(23-40(39-35)28-10-6-4-7-11-28)21-31-33(24-44-30-17-14-25(2)15-18-30)38-41(36(31)42)29-12-8-5-9-13-29/h4-19,21-23H,3,20,24H2,1-2H3/b31-21-.

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

(4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one has a molecular weight of 619.19 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 18806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).