1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone

C21H20ClFN2O3 — CID 178128944

About 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone

1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone (PubChem CID 178128944) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone
• PubChem CID: 178128944
• Molecular Formula: C21H20ClFN2O3
• Molecular Weight: 402.85 g/mol
• Exact Mass: 402.11
• IUPAC Name: 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(C)=O)cc1
• InChI: InChI=1S/C21H20ClFN2O3/c1-13(26)20-11-21(22)24-25(20)19-9-6-16(23)10-18(19)14(2)28-12-15-4-7-17(27-3)8-5-15/h4-11,14H,12H2,1-3H3/t14-/m1/s1
• InChIKey: FIMJUXVQHKHWNA-CQSZACIVSA-N
• XLogP: 5.15
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.85
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone?

The IUPAC name of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone (CID 178128944) is 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone.

What is the SMILES notation for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone?

The canonical SMILES for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(C)=O)cc1.

What is the InChIKey of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone?

The InChIKey is FIMJUXVQHKHWNA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-13(26)20-11-21(22)24-25(20)19-9-6-16(23)10-18(19)14(2)28-12-15-4-7-17(27-3)8-5-15/h4-11,14H,12H2,1-3H3/t14-/m1/s1.

What are the key properties of 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone?

1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone has a molecular weight of 402.85 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 178128944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).