[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

C9H12FN3O3S — CID 168676633

IUPAC[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1cn[nH]c1
InChIInChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-1-9(14)13(4-7)5-8-2-11-12-3-8/h2-3,7H,1,4-6H2,(H,11,12)
InChIKeyPRIFCCPVJXVSQE-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.06
Rot. Bonds4

About [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676633) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676633
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1cn[nH]c1
InChIInChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-1-9(14)13(4-7)5-8-2-11-12-3-8/h2-3,7H,1,4-6H2,(H,11,12)
InChIKeyPRIFCCPVJXVSQE-UHFFFAOYSA-N
XLogP0.06
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1-Methylpyrazol-4-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676307
[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676497
[5-oxo-1-(1H-pyrazol-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677464
5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714900
5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidine-3-sulfonyl fluoride
CID 168715036
5-oxo-1-(1H-pyrazol-4-yl)pyrrolidine-3-sulfonyl fluoride
CID 168715868
2-(1,1-dioxothiolan-3-yl)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 54893819
1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione
CID 60977309
3-methyl-1-(1H-pyrazol-4-ylmethyl)pyrrolidine-2,5-dione
CID 61037056
2-methyl-2-methylsulfonyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 64017332
N-methyl-1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thiolane-3-carboxamide
CID 64046515
N-methyl-3-methylsulfonyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 64046705

Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676633) is [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1Cc1cn[nH]c1.
What is the InChIKey of [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is PRIFCCPVJXVSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-1-9(14)13(4-7)5-8-2-11-12-3-8/h2-3,7H,1,4-6H2,(H,11,12).
What are the key properties of [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 261.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).