1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

C25H24ClF2N5O2 — CID 19501488

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 19501488) has the molecular formula C25H24ClF2N5O2 and a molecular weight of 499.95 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
• PubChem CID: 19501488
• Molecular Formula: C25H24ClF2N5O2
• Molecular Weight: 499.95 g/mol
• Exact Mass: 499.16
• IUPAC Name: 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
• SMILES: Cc1nn(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c2nc(-c3ccco3)cc(C(F)F)c12
• InChI: InChI=1S/C25H24ClF2N5O2/c1-16-23-19(24(27)28)13-20(21-6-3-11-35-21)29-25(23)33(30-16)15-22(34)32-9-7-31(8-10-32)14-17-4-2-5-18(26)12-17/h2-6,11-13,24H,7-10,14-15H2,1H3
• InChIKey: STPHJWHZRUZBRV-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 67.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.95
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 19501488) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c2nc(-c3ccco3)cc(C(F)F)c12.

What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?

The InChIKey is STPHJWHZRUZBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N5O2/c1-16-23-19(24(27)28)13-20(21-6-3-11-35-21)29-25(23)33(30-16)15-22(34)32-9-7-31(8-10-32)14-17-4-2-5-18(26)12-17/h2-6,11-13,24H,7-10,14-15H2,1H3.

What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone?

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 499.95 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 19501488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).