1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone

C20H26F2N2O — CID 159670130

IUPAC1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone
SMILESCC(C)CC(C)c1ccccc1CC(=O)c1c(C(C)F)nn(C)c1F
InChIInChI=1S/C20H26F2N2O/c1-12(2)10-13(3)16-9-7-6-8-15(16)11-17(25)18-19(14(4)21)23-24(5)20(18)22/h6-9,12-14H,10-11H2,1-5H3
InChIKeyMTWXQXFSZYFTCF-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.16
Rot. Bonds7

About 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone

1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone (PubChem CID 159670130) has the molecular formula C20H26F2N2O and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone
PubChem CID159670130
Molecular FormulaC20H26F2N2O
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone
SMILESCC(C)CC(C)c1ccccc1CC(=O)c1c(C(C)F)nn(C)c1F
InChIInChI=1S/C20H26F2N2O/c1-12(2)10-13(3)16-9-7-6-8-15(16)11-17(25)18-19(14(4)21)23-24(5)20(18)22/h6-9,12-14H,10-11H2,1-5H3
InChIKeyMTWXQXFSZYFTCF-UHFFFAOYSA-N
XLogP5.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone (CID 159670130) is 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone is CC(C)CC(C)c1ccccc1CC(=O)c1c(C(C)F)nn(C)c1F.
What is the InChIKey of 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone?
The InChIKey is MTWXQXFSZYFTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O/c1-12(2)10-13(3)16-9-7-6-8-15(16)11-17(25)18-19(14(4)21)23-24(5)20(18)22/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone?
1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone has a molecular weight of 348.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-(1-fluoroethyl)-1-methylpyrazol-4-yl]-2-[2-(4-methylpentan-2-yl)phenyl]ethanone is sourced from PubChem (CID 159670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).