[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H18FN3O3S — CID 168675126

IUPAC[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(C)c1cc(N2CC(CS(=O)(=O)F)CC2=O)n[nH]1
InChIInChI=1S/C12H18FN3O3S/c1-12(2,3)9-5-10(15-14-9)16-6-8(4-11(16)17)7-20(13,18)19/h5,8H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyCSIZFWCWRYTDJX-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.36
Rot. Bonds3

About [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675126) has the molecular formula C12H18FN3O3S and a molecular weight of 303.36 g/mol. Its IUPAC name is [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675126
Molecular FormulaC12H18FN3O3S
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(C)(C)c1cc(N2CC(CS(=O)(=O)F)CC2=O)n[nH]1
InChIInChI=1S/C12H18FN3O3S/c1-12(2,3)9-5-10(15-14-9)16-6-8(4-11(16)17)7-20(13,18)19/h5,8H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyCSIZFWCWRYTDJX-UHFFFAOYSA-N
XLogP1.36
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675126) is [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(C)(C)c1cc(N2CC(CS(=O)(=O)F)CC2=O)n[nH]1.
What is the InChIKey of [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is CSIZFWCWRYTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3S/c1-12(2,3)9-5-10(15-14-9)16-6-8(4-11(16)17)7-20(13,18)19/h5,8H,4,6-7H2,1-3H3,(H,14,15).
What are the key properties of [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 303.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).