ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C14H13F3N2O2S — CID 146285518

IUPACethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2SC)c1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-3-21-13(20)9-8-18-19(12(9)14(15,16)17)10-6-4-5-7-11(10)22-2/h4-8H,3H2,1-2H3
InChIKeyFNJMOAPOAVGNBQ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.79
Rot. Bonds4

About ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285518) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285518
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Nameethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2SC)c1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S/c1-3-21-13(20)9-8-18-19(12(9)14(15,16)17)10-6-4-5-7-11(10)22-2/h4-8H,3H2,1-2H3
InChIKeyFNJMOAPOAVGNBQ-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836222
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285518) is ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2SC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is FNJMOAPOAVGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-3-21-13(20)9-8-18-19(12(9)14(15,16)17)10-6-4-5-7-11(10)22-2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).