N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide

C25H19N5O2 — CID 118641603

About N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide

N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118641603) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 118641603
• Molecular Formula: C25H19N5O2
• Molecular Weight: 421.46 g/mol
• Exact Mass: 421.15
• IUPAC Name: N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(-c5ccccc5)c4)c3c2)c1
• InChI: InChI=1S/C25H19N5O2/c1-2-24(31)29-18-7-6-10-20(11-18)32-21-12-22-23(15-27-25(22)26-14-21)17-13-28-30(16-17)19-8-4-3-5-9-19/h2-16H,1H2,(H,26,27)(H,29,31)
• InChIKey: SIJOTGXWYNDXPY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide (CID 118641603) is N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4cnn(-c5ccccc5)c4)c3c2)c1.

What is the InChIKey of N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is SIJOTGXWYNDXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-2-24(31)29-18-7-6-10-20(11-18)32-21-12-22-23(15-27-25(22)26-14-21)17-13-28-30(16-17)19-8-4-3-5-9-19/h2-16H,1H2,(H,26,27)(H,29,31).

What are the key properties of N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide?

N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 421.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(1-phenylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118641603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).