[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride

C13H14FN3O3S2 — CID 168677741

IUPAC[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccnn1Cc1cccs1
InChIInChI=1S/C13H14FN3O3S2/c14-22(19,20)9-10-6-13(18)16(7-10)12-3-4-15-17(12)8-11-2-1-5-21-11/h1-5,10H,6-9H2
InChIKeyCNJMLOTVQLLLFR-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.65
Rot. Bonds5

About [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677741) has the molecular formula C13H14FN3O3S2 and a molecular weight of 343.41 g/mol. Its IUPAC name is [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677741
Molecular FormulaC13H14FN3O3S2
Molecular Weight343.41 g/mol
Exact Mass343.05
IUPAC Name[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccnn1Cc1cccs1
InChIInChI=1S/C13H14FN3O3S2/c14-22(19,20)9-10-6-13(18)16(7-10)12-3-4-15-17(12)8-11-2-1-5-21-11/h1-5,10H,6-9H2
InChIKeyCNJMLOTVQLLLFR-UHFFFAOYSA-N
XLogP1.65
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonamide
CID 168683228
[1-[2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676171
[5-oxo-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677868
S-[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl] ethanethioate
CID 168707309
[1-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674485
[1-(2-ethylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680917
[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 168682163
[1-(6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676206
[5-oxo-1-(2-phenylpyrazol-3-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674483
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676795

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677741) is [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccnn1Cc1cccs1.
What is the InChIKey of [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is CNJMLOTVQLLLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S2/c14-22(19,20)9-10-6-13(18)16(7-10)12-3-4-15-17(12)8-11-2-1-5-21-11/h1-5,10H,6-9H2.
What are the key properties of [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 343.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).