ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate

C16H13FN2O2S — CID 169498735

IUPACethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c1-2-21-16(20)13-10-14(15-4-3-9-22-15)19(18-13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3
InChIKeyRLQKFZWNRKRJRB-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.92
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate (PubChem CID 169498735) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
PubChem CID169498735
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Nameethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H13FN2O2S/c1-2-21-16(20)13-10-14(15-4-3-9-22-15)19(18-13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3
InChIKeyRLQKFZWNRKRJRB-UHFFFAOYSA-N
XLogP3.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-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 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate (CID 169498735) is ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate?
The InChIKey is RLQKFZWNRKRJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-2-21-16(20)13-10-14(15-4-3-9-22-15)19(18-13)12-7-5-11(17)6-8-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 169498735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).