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

C31H27ClN4O2S — CID 6192440

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

(5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 6192440) has the molecular formula C31H27ClN4O2S and a molecular weight of 555.10 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 6192440
• Molecular Formula: C31H27ClN4O2S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.15
• IUPAC Name: (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCCCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C31H27ClN4O2S/c32-25-14-12-22(13-15-25)21-38-27-11-7-8-23(18-27)29-24(20-36(34-29)26-9-3-1-4-10-26)19-28-30(37)33-31(39-28)35-16-5-2-6-17-35/h1,3-4,7-15,18-20H,2,5-6,16-17,21H2/b28-19-
• InChIKey: VYERJTNSAGHBJR-USHMODERSA-N
• XLogP: 7.23
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 6192440) is (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(Cl)cc2)c1.

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

The InChIKey is VYERJTNSAGHBJR-USHMODERSA-N. The full InChI is InChI=1S/C31H27ClN4O2S/c32-25-14-12-22(13-15-25)21-38-27-11-7-8-23(18-27)29-24(20-36(34-29)26-9-3-1-4-10-26)19-28-30(37)33-31(39-28)35-16-5-2-6-17-35/h1,3-4,7-15,18-20H,2,5-6,16-17,21H2/b28-19-.

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

(5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 555.10 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 6192440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).