[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate

C18H15FN2O2 — CID 42727160

IUPAC[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate
SMILESCCc1cc(OC(=O)c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN2O2/c1-2-15-12-17(23-18(22)13-6-4-3-5-7-13)21(20-15)16-10-8-14(19)9-11-16/h3-12H,2H2,1H3
InChIKeyRUFKZXZNUIKMEV-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.79
Rot. Bonds4

About [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate

[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate (PubChem CID 42727160) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate
PubChem CID42727160
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate
SMILESCCc1cc(OC(=O)c2ccccc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H15FN2O2/c1-2-15-12-17(23-18(22)13-6-4-3-5-7-13)21(20-15)16-10-8-14(19)9-11-16/h3-12H,2H2,1H3
InChIKeyRUFKZXZNUIKMEV-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate?
The IUPAC name of [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate (CID 42727160) is [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate.
What is the SMILES notation for [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate?
The canonical SMILES for [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate is CCc1cc(OC(=O)c2ccccc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate?
The InChIKey is RUFKZXZNUIKMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-2-15-12-17(23-18(22)13-6-4-3-5-7-13)21(20-15)16-10-8-14(19)9-11-16/h3-12H,2H2,1H3.
What are the key properties of [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate?
[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate has a molecular weight of 310.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl] benzoate is sourced from PubChem (CID 42727160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).