4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C28H23F2N5O2 — CID 2356895

About 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2356895) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 2356895
• Molecular Formula: C28H23F2N5O2
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.18
• IUPAC Name: 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H23F2N5O2/c1-19-25(27(36)35(33(19)2)23-11-7-4-8-12-23)31-17-21-18-34(22-9-5-3-6-10-22)32-26(21)20-13-15-24(16-14-20)37-28(29)30/h3-18,28H,1-2H3/b31-17+
• InChIKey: VOOLPZUPSNRVHR-KBVAKVRCSA-N
• XLogP: 5.69
• TPSA: 66.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2356895) is 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(F)F)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is VOOLPZUPSNRVHR-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-19-25(27(36)35(33(19)2)23-11-7-4-8-12-23)31-17-21-18-34(22-9-5-3-6-10-22)32-26(21)20-13-15-24(16-14-20)37-28(29)30/h3-18,28H,1-2H3/b31-17+.

What are the key properties of 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 499.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2356895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).