(3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

C21H22ClFN4O3 — CID 146070702

About (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone

(3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (PubChem CID 146070702) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
• PubChem CID: 146070702
• Molecular Formula: C21H22ClFN4O3
• Molecular Weight: 432.88 g/mol
• Exact Mass: 432.14
• IUPAC Name: (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
• SMILES: CCOCCn1nc(-c2ncc(C)o2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2
• InChI: InChI=1S/C21H22ClFN4O3/c1-3-29-9-8-27-18-6-7-26(21(28)14-4-5-17(23)16(22)10-14)12-15(18)19(25-27)20-24-11-13(2)30-20/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: JKZBJVBYNRXHTM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.88
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The IUPAC name of (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone (CID 146070702) is (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone.

What is the SMILES notation for (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The canonical SMILES for (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is CCOCCn1nc(-c2ncc(C)o2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2.

What is the InChIKey of (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

The InChIKey is JKZBJVBYNRXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-3-29-9-8-27-18-6-7-26(21(28)14-4-5-17(23)16(22)10-14)12-15(18)19(25-27)20-24-11-13(2)30-20/h4-5,10-11H,3,6-9,12H2,1-2H3.

What are the key properties of (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone?

(3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone has a molecular weight of 432.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 146070702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).