ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate

C18H15FN2O3 — CID 15870544

IUPACethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H15FN2O3/c1-2-24-18(23)15-16(12-8-10-13(19)11-9-12)20-21(17(15)22)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3
InChIKeyYYRXIFKGQCYYBO-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.15
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate

ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 15870544) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
PubChem CID15870544
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Nameethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C18H15FN2O3/c1-2-24-18(23)15-16(12-8-10-13(19)11-9-12)20-21(17(15)22)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3
InChIKeyYYRXIFKGQCYYBO-UHFFFAOYSA-N
XLogP3.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate (CID 15870544) is ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is YYRXIFKGQCYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-2-24-18(23)15-16(12-8-10-13(19)11-9-12)20-21(17(15)22)14-6-4-3-5-7-14/h3-11,20H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate?
ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-3-oxo-2-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 15870544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).