benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate

C20H19FN2O3 — CID 67451294

IUPACbenzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate
SMILESCCc1nn(-c2ccc(F)cc2)c(C)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C20H19FN2O3/c1-3-18-19(26-20(24)25-13-15-7-5-4-6-8-15)14(2)23(22-18)17-11-9-16(21)10-12-17/h4-12H,3,13H2,1-2H3
InChIKeyWAQZLXSGISNLTJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.60
Rot. Bonds5

About benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate

benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate (PubChem CID 67451294) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate.

Molecular Properties

Compound Namebenzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate
PubChem CID67451294
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Namebenzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate
SMILESCCc1nn(-c2ccc(F)cc2)c(C)c1OC(=O)OCc1ccccc1
InChIInChI=1S/C20H19FN2O3/c1-3-18-19(26-20(24)25-13-15-7-5-4-6-8-15)14(2)23(22-18)17-11-9-16(21)10-12-17/h4-12H,3,13H2,1-2H3
InChIKeyWAQZLXSGISNLTJ-UHFFFAOYSA-N
XLogP4.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate?
The IUPAC name of benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate (CID 67451294) is benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate.
What is the SMILES notation for benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate?
The canonical SMILES for benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate is CCc1nn(-c2ccc(F)cc2)c(C)c1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate?
The InChIKey is WAQZLXSGISNLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-3-18-19(26-20(24)25-13-15-7-5-4-6-8-15)14(2)23(22-18)17-11-9-16(21)10-12-17/h4-12H,3,13H2,1-2H3.
What are the key properties of benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate?
benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate has a molecular weight of 354.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-ethyl-1-(4-fluorophenyl)-5-methylpyrazol-4-yl] carbonate is sourced from PubChem (CID 67451294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).