[(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol

C18H22ClN7O — CID 146274106

About [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol

[(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol (PubChem CID 146274106) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol.

Molecular Properties

• Compound Name: [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol
• PubChem CID: 146274106
• Molecular Formula: C18H22ClN7O
• Molecular Weight: 387.88 g/mol
• Exact Mass: 387.16
• IUPAC Name: [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol
• SMILES: Cn1cc(NC(O)c2ccc3ccc(N4C[C@@H]5CC[C@H]4CN5)nn23)c(Cl)n1
• InChI: InChI=1S/C18H22ClN7O/c1-24-10-14(17(19)23-24)21-18(27)15-6-4-12-5-7-16(22-26(12)15)25-9-11-2-3-13(25)8-20-11/h4-7,10-11,13,18,20-21,27H,2-3,8-9H2,1H3/t11-,13-,18?/m0/s1
• InChIKey: WMKGJYUHXFJQOL-FYZQDOJWSA-N
• XLogP: 1.76
• TPSA: 82.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.88
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol?

The IUPAC name of [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol (CID 146274106) is [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol.

What is the SMILES notation for [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol?

The canonical SMILES for [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol is Cn1cc(NC(O)c2ccc3ccc(N4C[C@@H]5CC[C@H]4CN5)nn23)c(Cl)n1.

What is the InChIKey of [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol?

The InChIKey is WMKGJYUHXFJQOL-FYZQDOJWSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-24-10-14(17(19)23-24)21-18(27)15-6-4-12-5-7-16(22-26(12)15)25-9-11-2-3-13(25)8-20-11/h4-7,10-11,13,18,20-21,27H,2-3,8-9H2,1H3/t11-,13-,18?/m0/s1.

What are the key properties of [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol?

[(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol has a molecular weight of 387.88 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol is sourced from PubChem (CID 146274106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).