1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone

C22H22ClFN2O2 — CID 88542409

IUPAC1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(C(C)=O)c2-c2ccccc2)cn1
InChIInChI=1S/C22H22ClFN2O2/c1-5-28-15(4)26-12-17(11-25-26)18-13(2)21(23)22(24)19(14(3)27)20(18)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3
InChIKeyCXOPNPGCSOKXPU-UHFFFAOYSA-N
MW400.88 g/mol
LogP6.08
Rot. Bonds6

About 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone

1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone (PubChem CID 88542409) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone
PubChem CID88542409
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(C(C)=O)c2-c2ccccc2)cn1
InChIInChI=1S/C22H22ClFN2O2/c1-5-28-15(4)26-12-17(11-25-26)18-13(2)21(23)22(24)19(14(3)27)20(18)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3
InChIKeyCXOPNPGCSOKXPU-UHFFFAOYSA-N
XLogP6.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone (CID 88542409) is 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone is CCOC(C)n1cc(-c2c(C)c(Cl)c(F)c(C(C)=O)c2-c2ccccc2)cn1.
What is the InChIKey of 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone?
The InChIKey is CXOPNPGCSOKXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-5-28-15(4)26-12-17(11-25-26)18-13(2)21(23)22(24)19(14(3)27)20(18)16-9-7-6-8-10-16/h6-12,15H,5H2,1-4H3.
What are the key properties of 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone?
1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone has a molecular weight of 400.88 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[1-(1-ethoxyethyl)pyrazol-4-yl]-2-fluoro-4-methyl-6-phenylphenyl]ethanone is sourced from PubChem (CID 88542409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).