1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone

C21H19ClF2N2O2 — CID 67969175

IUPAC1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone
SMILESCCOC(C)n1cc(-c2cc(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H19ClF2N2O2/c1-4-28-13(3)26-11-15(10-25-26)20-8-16(22)7-19(12(2)27)21(20)14-5-17(23)9-18(24)6-14/h5-11,13H,4H2,1-3H3
InChIKeyNCHXMLABATWKCX-UHFFFAOYSA-N
MW404.84 g/mol
LogP5.91
Rot. Bonds6

About 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone

1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone (PubChem CID 67969175) has the molecular formula C21H19ClF2N2O2 and a molecular weight of 404.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone
PubChem CID67969175
Molecular FormulaC21H19ClF2N2O2
Molecular Weight404.84 g/mol
Exact Mass404.11
IUPAC Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone
SMILESCCOC(C)n1cc(-c2cc(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C21H19ClF2N2O2/c1-4-28-13(3)26-11-15(10-25-26)20-8-16(22)7-19(12(2)27)21(20)14-5-17(23)9-18(24)6-14/h5-11,13H,4H2,1-3H3
InChIKeyNCHXMLABATWKCX-UHFFFAOYSA-N
XLogP5.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.84
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone (CID 67969175) is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone is CCOC(C)n1cc(-c2cc(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone?
The InChIKey is NCHXMLABATWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2/c1-4-28-13(3)26-11-15(10-25-26)20-8-16(22)7-19(12(2)27)21(20)14-5-17(23)9-18(24)6-14/h5-11,13H,4H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone?
1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone has a molecular weight of 404.84 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 67969175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).