3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide

C22H17ClFN5O2 — CID 55731879

About 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 55731879) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 55731879
• Molecular Formula: C22H17ClFN5O2
• Molecular Weight: 437.86 g/mol
• Exact Mass: 437.11
• IUPAC Name: 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2nnco2)cc1NC(=O)C=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl
• InChI: InChI=1S/C22H17ClFN5O2/c1-13-3-4-15(22-27-25-12-31-22)11-19(13)26-20(30)10-9-18-14(2)28-29(21(18)23)17-7-5-16(24)6-8-17/h3-12H,1-2H3,(H,26,30)
• InChIKey: PQYNQOKQCGQPHA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.86
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide (CID 55731879) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide is Cc1ccc(-c2nnco2)cc1NC(=O)C=Cc1c(C)nn(-c2ccc(F)cc2)c1Cl.

What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is PQYNQOKQCGQPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c1-13-3-4-15(22-27-25-12-31-22)11-19(13)26-20(30)10-9-18-14(2)28-29(21(18)23)17-7-5-16(24)6-8-17/h3-12H,1-2H3,(H,26,30).

What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide?

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 437.86 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55731879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).