9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C23H22ClN7O3 — CID 169253802

About 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253802) has the molecular formula C23H22ClN7O3 and a molecular weight of 479.93 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253802
• Molecular Formula: C23H22ClN7O3
• Molecular Weight: 479.93 g/mol
• Exact Mass: 479.15
• IUPAC Name: 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2nnco2)c2c(c1)c(=O)n(C)c1c2cnn1CCO
• InChI: InChI=1S/C23H22ClN7O3/c1-12-8-14(13(2)27-17-4-5-18(24)28-20(17)21-29-25-11-34-21)19-15(9-12)23(33)30(3)22-16(19)10-26-31(22)6-7-32/h4-5,8-11,13,27,32H,6-7H2,1-3H3
• InChIKey: XZVHINCMFVCZEJ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 123.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.93
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253802) is 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

What is the SMILES notation for 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The canonical SMILES for 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2nnco2)c2c(c1)c(=O)n(C)c1c2cnn1CCO.

What is the InChIKey of 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The InChIKey is XZVHINCMFVCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O3/c1-12-8-14(13(2)27-17-4-5-18(24)28-20(17)21-29-25-11-34-21)19-15(9-12)23(33)30(3)22-16(19)10-26-31(22)6-7-32/h4-5,8-11,13,27,32H,6-7H2,1-3H3.

What are the key properties of 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 479.93 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[[6-chloro-2-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).