2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

C40H34N10O3 — CID 158680667

About 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline

2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (PubChem CID 158680667) has the molecular formula C40H34N10O3 and a molecular weight of 702.78 g/mol. Its IUPAC name is 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

Molecular Properties

• Compound Name: 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
• PubChem CID: 158680667
• Molecular Formula: C40H34N10O3
• Molecular Weight: 702.78 g/mol
• Exact Mass: 702.28
• IUPAC Name: 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
• SMILES: Cn1cc(-c2cc(Oc3cccc(N)c3)ccn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccccc4-n4ccnc4)c3)ccn2)cn1
• InChI: InChI=1S/C25H20N6O2.C15H14N4O/c1-30-16-18(15-28-30)23-14-21(9-10-27-23)33-20-6-4-5-19(13-20)29-25(32)22-7-2-3-8-24(22)31-12-11-26-17-31;1-19-10-11(9-18-19)15-8-14(5-6-17-15)20-13-4-2-3-12(16)7-13/h2-17H,1H3,(H,29,32);2-10H,16H2,1H3
• InChIKey: IFBVQKOYYHPNLA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 152.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The IUPAC name of 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline (CID 158680667) is 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline.

What is the SMILES notation for 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The canonical SMILES for 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is Cn1cc(-c2cc(Oc3cccc(N)c3)ccn2)cn1.Cn1cc(-c2cc(Oc3cccc(NC(=O)c4ccccc4-n4ccnc4)c3)ccn2)cn1.

What is the InChIKey of 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

The InChIKey is IFBVQKOYYHPNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2.C15H14N4O/c1-30-16-18(15-28-30)23-14-21(9-10-27-23)33-20-6-4-5-19(13-20)29-25(32)22-7-2-3-8-24(22)31-12-11-26-17-31;1-19-10-11(9-18-19)15-8-14(5-6-17-15)20-13-4-2-3-12(16)7-13/h2-17H,1H3,(H,29,32);2-10H,16H2,1H3.

What are the key properties of 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline?

2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline has a molecular weight of 702.78 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-yl-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]benzamide;3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline is sourced from PubChem (CID 158680667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).