[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone

C21H24ClFN4O2 — CID 118489405

About [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone

[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone (PubChem CID 118489405) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
• PubChem CID: 118489405
• Molecular Formula: C21H24ClFN4O2
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.16
• IUPAC Name: [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
• SMILES: O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2cccc(F)c2Cl)CC1
• InChI: InChI=1S/C21H24ClFN4O2/c22-19-15(2-1-3-17(19)23)13-4-7-26(8-5-13)21(28)20-16-6-9-27(14-11-29-12-14)10-18(16)24-25-20/h1-3,13-14H,4-12H2,(H,24,25)
• InChIKey: XAOAHPTWAZHDLT-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.90
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The IUPAC name of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone (CID 118489405) is [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone.

What is the SMILES notation for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The canonical SMILES for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone is O=C(c1n[nH]c2c1CCN(C1COC1)C2)N1CCC(c2cccc(F)c2Cl)CC1.

What is the InChIKey of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

The InChIKey is XAOAHPTWAZHDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c22-19-15(2-1-3-17(19)23)13-4-7-26(8-5-13)21(28)20-16-6-9-27(14-11-29-12-14)10-18(16)24-25-20/h1-3,13-14H,4-12H2,(H,24,25).

What are the key properties of [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone?

[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone has a molecular weight of 418.90 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone is sourced from PubChem (CID 118489405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).