ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate

C10H17FN2O3S — CID 155576745

IUPACethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1c(C)c(OC)nn1SF
InChIInChI=1S/C8H11FN2O3S.C2H6/c1-4-14-8(12)6-5(2)7(13-3)10-11(6)15-9;1-2/h4H2,1-3H3;1-2H3
InChIKeyKWFDJXFTSZJPIB-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.78
Rot. Bonds4

About ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate

ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate (PubChem CID 155576745) has the molecular formula C10H17FN2O3S and a molecular weight of 264.32 g/mol. Its IUPAC name is ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate
PubChem CID155576745
Molecular FormulaC10H17FN2O3S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Nameethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1c(C)c(OC)nn1SF
InChIInChI=1S/C8H11FN2O3S.C2H6/c1-4-14-8(12)6-5(2)7(13-3)10-11(6)15-9;1-2/h4H2,1-3H3;1-2H3
InChIKeyKWFDJXFTSZJPIB-UHFFFAOYSA-N
XLogP2.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-hydroxymethyl]-1-fluorosulfanyl-3-methoxypyrazole-5-carboxylate
CID 155576563
ethyl 5-bromo-1-fluorosulfanyl-1,2,4-triazole-3-carboxylate
CID 156647090
ethyl 1-fluorosulfanyl-3-(6-methyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylate
CID 145448726
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-propan-2-ylpyrazole-5-carboxylate
CID 154697636
ethyl 3-(2-methoxy-2-oxoethyl)-5-methylimidazole-4-carboxylate
CID 101483745
ethyl 8-methoxy-2-methylimidazo[1,2-a]pyrazine-3-carboxylate
CID 13416938
ethyl 2-(2,6-dimethoxy-3,5-dimethyl-4-pyridinyl)-2-oxoacetate
CID 142050209
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 2-(2-methoxyphenyl)-4,5-dimethylpyrazole-3-carboxylate
CID 139229097
ethyl 3,4-dimethyl-1-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 118183327
ethyl 1-fluorosulfanyl-4-methylimidazole-2-carboxylate
CID 142317096
ethyl 5-fluoro-6-methoxypyrimidine-4-carboxylate
CID 126751913

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate?
The IUPAC name of ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate (CID 155576745) is ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate is CC.CCOC(=O)c1c(C)c(OC)nn1SF.
What is the InChIKey of ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate?
The InChIKey is KWFDJXFTSZJPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O3S.C2H6/c1-4-14-8(12)6-5(2)7(13-3)10-11(6)15-9;1-2/h4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate?
ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-fluorosulfanyl-3-methoxy-4-methylpyrazole-5-carboxylate is sourced from PubChem (CID 155576745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).