[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H14FN3O3S — CID 168676311

IUPAC[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCn1ncc2cc(N3CC(CS(=O)(=O)F)CC3=O)ccc21
InChIInChI=1S/C13H14FN3O3S/c1-16-12-3-2-11(5-10(12)6-15-16)17-7-9(4-13(17)18)8-21(14,19)20/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyCTBQGKJTODCYNJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.23
Rot. Bonds3

About [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676311) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676311
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCn1ncc2cc(N3CC(CS(=O)(=O)F)CC3=O)ccc21
InChIInChI=1S/C13H14FN3O3S/c1-16-12-3-2-11(5-10(12)6-15-16)17-7-9(4-13(17)18)8-21(14,19)20/h2-3,5-6,9H,4,7-8H2,1H3
InChIKeyCTBQGKJTODCYNJ-UHFFFAOYSA-N
XLogP1.23
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-1-(1-methylindazol-5-yl)pyrrolidin-2-one
CID 168660104
(1-isoquinolin-6-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677612
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
4-(aminomethyl)-1-(1-methylindazol-6-yl)pyrrolidin-2-one
CID 168660102
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
(5-oxo-1-quinolin-3-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677584
[5-oxo-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677464
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(3H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677060
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675238

Frequently Asked Questions

What is the IUPAC name of [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676311) is [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cn1ncc2cc(N3CC(CS(=O)(=O)F)CC3=O)ccc21.
What is the InChIKey of [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is CTBQGKJTODCYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-16-12-3-2-11(5-10(12)6-15-16)17-7-9(4-13(17)18)8-21(14,19)20/h2-3,5-6,9H,4,7-8H2,1H3.
What are the key properties of [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 311.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).