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

C19H23FN2O3 — CID 55426218

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O3/c1-12(2)10-22-14(4)17(13(3)21-22)9-19(24)25-11-18(23)15-5-7-16(20)8-6-15/h5-8,12H,9-11H2,1-4H3
InChIKeyNDJIHSGHVUDDQV-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.26
Rot. Bonds7

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

[2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55426218) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55426218
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O3/c1-12(2)10-22-14(4)17(13(3)21-22)9-19(24)25-11-18(23)15-5-7-16(20)8-6-15/h5-8,12H,9-11H2,1-4H3
InChIKeyNDJIHSGHVUDDQV-UHFFFAOYSA-N
XLogP3.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55426218) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is NDJIHSGHVUDDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-12(2)10-22-14(4)17(13(3)21-22)9-19(24)25-11-18(23)15-5-7-16(20)8-6-15/h5-8,12H,9-11H2,1-4H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 346.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55426218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).