ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate

C9H12F2N2O4S — CID 146277905

IUPACethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC(F)F)c1S(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-3-17-9(14)7-8(18(2,15)16)5(12-13-7)4-6(10)11/h6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJBPRKKXMPXSBGR-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.80
Rot. Bonds5

About ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate

ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate (PubChem CID 146277905) has the molecular formula C9H12F2N2O4S and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate
PubChem CID146277905
Molecular FormulaC9H12F2N2O4S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Nameethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC(F)F)c1S(C)(=O)=O
InChIInChI=1S/C9H12F2N2O4S/c1-3-17-9(14)7-8(18(2,15)16)5(12-13-7)4-6(10)11/h6H,3-4H2,1-2H3,(H,12,13)
InChIKeyJBPRKKXMPXSBGR-UHFFFAOYSA-N
XLogP0.80
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate (CID 146277905) is ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC(F)F)c1S(C)(=O)=O.
What is the InChIKey of ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate?
The InChIKey is JBPRKKXMPXSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O4S/c1-3-17-9(14)7-8(18(2,15)16)5(12-13-7)4-6(10)11/h6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate?
ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-difluoroethyl)-4-methylsulfonyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 146277905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).