(4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one

C32H31N5O3S — CID 18806771

About (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one

(4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (PubChem CID 18806771) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• PubChem CID: 18806771
• Molecular Formula: C32H31N5O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.21
• IUPAC Name: (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC(C)C2)c1
• InChI: InChI=1S/C32H31N5O3S/c1-23-11-10-18-35(21-23)41(39,40)29-17-9-12-25(19-29)31-26(22-36(34-31)27-13-5-3-6-14-27)20-30-24(2)33-37(32(30)38)28-15-7-4-8-16-28/h3-9,12-17,19-20,22-23H,10-11,18,21H2,1-2H3/b30-20-
• InChIKey: URNPYMGQXAXXRY-COEJQBHMSA-N
• XLogP: 5.77
• TPSA: 87.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.77
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)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one (CID 18806771) is (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one.

What is the SMILES notation for (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

The canonical SMILES for (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC(C)C2)c1.

What is the InChIKey of (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

The InChIKey is URNPYMGQXAXXRY-COEJQBHMSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-23-11-10-18-35(21-23)41(39,40)29-17-9-12-25(19-29)31-26(22-36(34-31)27-13-5-3-6-14-27)20-30-24(2)33-37(32(30)38)28-15-7-4-8-16-28/h3-9,12-17,19-20,22-23H,10-11,18,21H2,1-2H3/b30-20-.

What are the key properties of (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one?

(4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one has a molecular weight of 565.70 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-methyl-4-[[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 18806771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).