ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate

C13H13FN2O2S — CID 102407022

IUPACethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Sc2ccccc2)c1F
InChIInChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-10(14)12(16(2)15-11)19-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyVPNJEFXAMTYJHN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.89
Rot. Bonds4

About ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate

ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate (PubChem CID 102407022) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
PubChem CID102407022
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Nameethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(Sc2ccccc2)c1F
InChIInChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-10(14)12(16(2)15-11)19-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyVPNJEFXAMTYJHN-UHFFFAOYSA-N
XLogP2.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
ethyl 4-phenylsulfanylbenzoate
CID 15573904
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
CID 63355763
ethyl 3-phenyl-5-phenylsulfanylpyrazole-1-carboxylate
CID 21454039
ethyl 2-methyl-4-(2-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118654965
ethyl 8-chloro-1-ethyl-6,7-difluoro-4-oxo-2-phenylsulfanylquinoline-3-carboxylate
CID 19841300
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate (CID 102407022) is ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(Sc2ccccc2)c1F.
What is the InChIKey of ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate?
The InChIKey is VPNJEFXAMTYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-3-18-13(17)11-10(14)12(16(2)15-11)19-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate?
ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-methyl-5-phenylsulfanylpyrazole-3-carboxylate is sourced from PubChem (CID 102407022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).