[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C19H22F2N2O3 — CID 55426343

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N2O3/c1-11(2)9-23-13(4)15(12(3)22-23)8-19(25)26-10-18(24)16-7-14(20)5-6-17(16)21/h5-7,11H,8-10H2,1-4H3
InChIKeyDBAOVENZFOIVRS-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.40
Rot. Bonds7

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55426343) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55426343
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C19H22F2N2O3/c1-11(2)9-23-13(4)15(12(3)22-23)8-19(25)26-10-18(24)16-7-14(20)5-6-17(16)21/h5-7,11H,8-10H2,1-4H3
InChIKeyDBAOVENZFOIVRS-UHFFFAOYSA-N
XLogP3.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55426343) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is DBAOVENZFOIVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-11(2)9-23-13(4)15(12(3)22-23)8-19(25)26-10-18(24)16-7-14(20)5-6-17(16)21/h5-7,11H,8-10H2,1-4H3.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 364.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).