(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C33H25ClN4O2 — CID 6192336

About (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 6192336) has the molecular formula C33H25ClN4O2 and a molecular weight of 545.04 g/mol. Its IUPAC name is (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 6192336
• Molecular Formula: C33H25ClN4O2
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.17
• IUPAC Name: (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C33H25ClN4O2/c1-23-30(33(39)38(35-23)28-15-6-3-7-16-28)20-26-21-37(27-13-4-2-5-14-27)36-32(26)24-12-10-17-29(19-24)40-22-25-11-8-9-18-31(25)34/h2-21H,22H2,1H3/b30-20-
• InChIKey: DRFAOTFCRFUJQT-COEJQBHMSA-N
• XLogP: 7.58
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 6192336) is (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1.

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

The InChIKey is DRFAOTFCRFUJQT-COEJQBHMSA-N. The full InChI is InChI=1S/C33H25ClN4O2/c1-23-30(33(39)38(35-23)28-15-6-3-7-16-28)20-26-21-37(27-13-4-2-5-14-27)36-32(26)24-12-10-17-29(19-24)40-22-25-11-8-9-18-31(25)34/h2-21H,22H2,1H3/b30-20-.

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

(4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 545.04 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6192336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).