ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate

C19H16F2N2O2S — CID 10667119

IUPACethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H16F2N2O2S/c1-3-25-19(24)16-11-18(12-4-7-14(26-2)8-5-12)23(22-16)17-9-6-13(20)10-15(17)21/h4-11H,3H2,1-2H3
InChIKeyRNNZKFBGFPFMGM-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.72
Rot. Bonds5

About ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate (PubChem CID 10667119) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
PubChem CID10667119
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Nameethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H16F2N2O2S/c1-3-25-19(24)16-11-18(12-4-7-14(26-2)8-5-12)23(22-16)17-9-6-13(20)10-15(17)21/h4-11H,3H2,1-2H3
InChIKeyRNNZKFBGFPFMGM-UHFFFAOYSA-N
XLogP4.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate (CID 10667119) is ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
The InChIKey is RNNZKFBGFPFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-3-25-19(24)16-11-18(12-4-7-14(26-2)8-5-12)23(22-16)17-9-6-13(20)10-15(17)21/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 10667119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).