methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

C26H21F4N3O5 — CID 19406752

About methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19406752) has the molecular formula C26H21F4N3O5 and a molecular weight of 531.46 g/mol. Its IUPAC name is methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 19406752
• Molecular Formula: C26H21F4N3O5
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c1C
• InChI: InChI=1S/C26H21F4N3O5/c1-13-23(14(2)33(32-13)11-15-6-4-5-7-17(15)26(35)36-3)31-25(34)20-9-8-16(38-20)12-37-24-21(29)18(27)10-19(28)22(24)30/h4-10H,11-12H2,1-3H3,(H,31,34)
• InChIKey: GYTCAHXWUYUXEB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19406752) is methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)o2)c1C.

What is the InChIKey of methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is GYTCAHXWUYUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O5/c1-13-23(14(2)33(32-13)11-15-6-4-5-7-17(15)26(35)36-3)31-25(34)20-9-8-16(38-20)12-37-24-21(29)18(27)10-19(28)22(24)30/h4-10H,11-12H2,1-3H3,(H,31,34).

What are the key properties of methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 531.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3,5-dimethyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).