methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate

C11H14FN3O5S — CID 168676306

IUPACmethyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H14FN3O5S/c1-14-10(8(4-13-14)11(17)20-2)15-5-7(3-9(15)16)6-21(12,18)19/h4,7H,3,5-6H2,1-2H3
InChIKeyJKXNPMKWEAYJLN-UHFFFAOYSA-N
MW319.31 g/mol
LogP-0.14
Rot. Bonds4

About methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate

methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate (PubChem CID 168676306) has the molecular formula C11H14FN3O5S and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
PubChem CID168676306
Molecular FormulaC11H14FN3O5S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Namemethyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H14FN3O5S/c1-14-10(8(4-13-14)11(17)20-2)15-5-7(3-9(15)16)6-21(12,18)19/h4,7H,3,5-6H2,1-2H3
InChIKeyJKXNPMKWEAYJLN-UHFFFAOYSA-N
XLogP-0.14
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate (CID 168676306) is methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The InChIKey is JKXNPMKWEAYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O5S/c1-14-10(8(4-13-14)11(17)20-2)15-5-7(3-9(15)16)6-21(12,18)19/h4,7H,3,5-6H2,1-2H3.
What are the key properties of methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate has a molecular weight of 319.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 168676306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).