1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H18FN3O3S — CID 168713832

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCn1nc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c1C
InChIInChI=1S/C12H18FN3O3S/c1-4-16-9(3)11(8(2)14-16)7-15-6-10(5-12(15)17)20(13,18)19/h10H,4-7H2,1-3H3
InChIKeyZCNGBPVJJSMJDA-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.92
Rot. Bonds4

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713832) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713832
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCn1nc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c1C
InChIInChI=1S/C12H18FN3O3S/c1-4-16-9(3)11(8(2)14-16)7-15-6-10(5-12(15)17)20(13,18)19/h10H,4-7H2,1-3H3
InChIKeyZCNGBPVJJSMJDA-UHFFFAOYSA-N
XLogP0.92
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713832) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is CCn1nc(C)c(CN2CC(S(=O)(=O)F)CC2=O)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is ZCNGBPVJJSMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-4-16-9(3)11(8(2)14-16)7-15-6-10(5-12(15)17)20(13,18)19/h10H,4-7H2,1-3H3.
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 303.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).