(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one

C22H14F4N2O3 — CID 155525448

About (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 155525448) has the molecular formula C22H14F4N2O3 and a molecular weight of 430.36 g/mol. Its IUPAC name is (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one
• PubChem CID: 155525448
• Molecular Formula: C22H14F4N2O3
• Molecular Weight: 430.36 g/mol
• Exact Mass: 430.09
• IUPAC Name: (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one
• SMILES: CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(F)F)o1
• InChI: InChI=1S/C22H14F4N2O3/c1-11-16(22(30)28(27-11)12-8-17(23)20(29)18(24)9-12)10-13-6-7-19(31-13)14-4-2-3-5-15(14)21(25)26/h2-10,21,29H,1H3/b16-10-
• InChIKey: MSZYIGLMWSFOFV-YBEGLDIGSA-N
• XLogP: 5.67
• TPSA: 66.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.36
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?

The IUPAC name of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one (CID 155525448) is (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one.

What is the SMILES notation for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?

The canonical SMILES for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(F)F)o1.

What is the InChIKey of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?

The InChIKey is MSZYIGLMWSFOFV-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H14F4N2O3/c1-11-16(22(30)28(27-11)12-8-17(23)20(29)18(24)9-12)10-13-6-7-19(31-13)14-4-2-3-5-15(14)21(25)26/h2-10,21,29H,1H3/b16-10-.

What are the key properties of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?

(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 430.36 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 155525448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).