5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide

C23H20F2N4O3 — CID 51347351

About 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide

5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide (PubChem CID 51347351) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
• PubChem CID: 51347351
• Molecular Formula: C23H20F2N4O3
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.15
• IUPAC Name: 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide
• SMILES: Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n(C)c1/C(N)=N/O
• InChI: InChI=1S/C23H20F2N4O3/c1-11-18(12(2)32-28-11)20-19(13-4-7-15(30)8-5-13)21(29(3)22(20)23(26)27-31)14-6-9-16(24)17(25)10-14/h4-10,30-31H,1-3H3,(H2,26,27)
• InChIKey: YQZHEFGQFFRRIS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 109.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?

The IUPAC name of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide (CID 51347351) is 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide.

What is the SMILES notation for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?

The canonical SMILES for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide is Cc1noc(C)c1-c1c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n(C)c1/C(N)=N/O.

What is the InChIKey of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?

The InChIKey is YQZHEFGQFFRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c1-11-18(12(2)32-28-11)20-19(13-4-7-15(30)8-5-13)21(29(3)22(20)23(26)27-31)14-6-9-16(24)17(25)10-14/h4-10,30-31H,1-3H3,(H2,26,27).

What are the key properties of 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide?

5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide has a molecular weight of 438.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboximidamide is sourced from PubChem (CID 51347351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).