5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one

C21H17ClF4N2O — CID 156714827

About 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one

5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one (PubChem CID 156714827) has the molecular formula C21H17ClF4N2O and a molecular weight of 424.83 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one.

Molecular Properties

• Compound Name: 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one
• PubChem CID: 156714827
• Molecular Formula: C21H17ClF4N2O
• Molecular Weight: 424.83 g/mol
• Exact Mass: 424.10
• IUPAC Name: 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one
• SMILES: C=C(CCC(F)c1cc(F)cc(Cl)c1)C(=O)N1N=CCC1c1cc(F)cc(F)c1
• InChI: InChI=1S/C21H17ClF4N2O/c1-12(2-3-19(26)13-6-15(22)10-16(23)7-13)21(29)28-20(4-5-27-28)14-8-17(24)11-18(25)9-14/h5-11,19-20H,1-4H2
• InChIKey: WBTFVEYEKHBIJQ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.83
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one?

The IUPAC name of 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one (CID 156714827) is 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one.

What is the SMILES notation for 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one?

The canonical SMILES for 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one is C=C(CCC(F)c1cc(F)cc(Cl)c1)C(=O)N1N=CCC1c1cc(F)cc(F)c1.

What is the InChIKey of 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one?

The InChIKey is WBTFVEYEKHBIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N2O/c1-12(2-3-19(26)13-6-15(22)10-16(23)7-13)21(29)28-20(4-5-27-28)14-8-17(24)11-18(25)9-14/h5-11,19-20H,1-4H2.

What are the key properties of 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one?

5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one has a molecular weight of 424.83 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-5-fluorophenyl)-1-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-5-fluoro-2-methylidenepentan-1-one is sourced from PubChem (CID 156714827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).