ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate

C19H17FN2O2S — CID 10498473

IUPACethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2S/c1-3-24-19(23)18-12-17(13-4-10-16(25-2)11-5-13)21-22(18)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3
InChIKeyYBMYJWYUJDAFQU-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.58
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate

ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate (PubChem CID 10498473) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate
PubChem CID10498473
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Nameethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O2S/c1-3-24-19(23)18-12-17(13-4-10-16(25-2)11-5-13)21-22(18)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3
InChIKeyYBMYJWYUJDAFQU-UHFFFAOYSA-N
XLogP4.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate (CID 10498473) is ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(SC)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate?
The InChIKey is YBMYJWYUJDAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-3-24-19(23)18-12-17(13-4-10-16(25-2)11-5-13)21-22(18)15-8-6-14(20)7-9-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate?
ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 10498473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).