ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate

C9H12F2N2O4S — CID 146285144

IUPACethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C(F)F)c1S(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-4-17-9(14)5-7(18(3,15)16)6(8(10)11)13(2)12-5/h8H,4H2,1-3H3
InChIKeyLKDFNQMTTYCSKQ-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.94
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate

ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate (PubChem CID 146285144) has the molecular formula C9H12F2N2O4S and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate
PubChem CID146285144
Molecular FormulaC9H12F2N2O4S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Nameethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C(F)F)c1S(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-4-17-9(14)5-7(18(3,15)16)6(8(10)11)13(2)12-5/h8H,4H2,1-3H3
InChIKeyLKDFNQMTTYCSKQ-UHFFFAOYSA-N
XLogP0.94
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)-5-(difluoromethyl)triazole-4-carboxylate
CID 102644879
ethyl 3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxylate
CID 56926832
ethyl 2,4-bis(difluoromethyl)imidazo[1,5-a]pyrimidine-8-carboxylate
CID 121318992
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 2-(fluoromethyl)-5-methyltriazole-4-carboxylate
CID 69170091
ethyl 5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 56926831
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685236
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 4-hydroxy-1-methyl-6-oxopyridazine-3-carboxylate
CID 89128623
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 5-(difluoromethyl)-1-(4-fluorophenyl)triazole-4-carboxylate
CID 102448685
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate (CID 146285144) is ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C(F)F)c1S(C)(=O)=O.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate?
The InChIKey is LKDFNQMTTYCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O4S/c1-4-17-9(14)5-7(18(3,15)16)6(8(10)11)13(2)12-5/h8H,4H2,1-3H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate?
ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-methyl-4-methylsulfonylpyrazole-3-carboxylate is sourced from PubChem (CID 146285144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).