N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C22H20ClN7O3 — CID 163376023

About N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163376023) has the molecular formula C22H20ClN7O3 and a molecular weight of 465.90 g/mol. Its IUPAC name is N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163376023
• Molecular Formula: C22H20ClN7O3
• Molecular Weight: 465.90 g/mol
• Exact Mass: 465.13
• IUPAC Name: N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: Cn1cc(-c2cc3c(NC4COC(=O)C4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C22H20ClN7O3/c1-29-9-13(7-25-29)12-4-19-21(27-14-5-20(32)33-11-14)16(8-26-30(19)10-12)22(24)28-18-3-2-15(31)6-17(18)23/h2-4,6-10,14,27,31H,5,11H2,1H3,(H2,24,28)
• InChIKey: KBNKNMJJMYIDKV-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.90
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163376023) is N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is Cn1cc(-c2cc3c(NC4COC(=O)C4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cn1.

What is the InChIKey of N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is KBNKNMJJMYIDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O3/c1-29-9-13(7-25-29)12-4-19-21(27-14-5-20(32)33-11-14)16(8-26-30(19)10-12)22(24)28-18-3-2-15(31)6-17(18)23/h2-4,6-10,14,27,31H,5,11H2,1H3,(H2,24,28).

What are the key properties of N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 465.90 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxooxolan-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163376023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).