1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride

C9H15FN2O2S — CID 165486033

IUPAC1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride
SMILESCCn1nc(C)c(C(C)S(=O)(=O)F)c1C
InChIInChI=1S/C9H15FN2O2S/c1-5-12-7(3)9(6(2)11-12)8(4)15(10,13)14/h8H,5H2,1-4H3
InChIKeyNSKSCVRHDXJAJD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.88
Rot. Bonds3

About 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride

1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride (PubChem CID 165486033) has the molecular formula C9H15FN2O2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride
PubChem CID165486033
Molecular FormulaC9H15FN2O2S
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride
SMILESCCn1nc(C)c(C(C)S(=O)(=O)F)c1C
InChIInChI=1S/C9H15FN2O2S/c1-5-12-7(3)9(6(2)11-12)8(4)15(10,13)14/h8H,5H2,1-4H3
InChIKeyNSKSCVRHDXJAJD-UHFFFAOYSA-N
XLogP1.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
CID 17024786
3,5-dimethyl-1-(2-methylpropyl)-1H-pyrazole-4-sulfonyl chloride
CID 43531726
3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-sulfonyl chloride
CID 54593633
4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
CID 61058310
(1,3,5-trimethyl-1H-pyrazol-4-yl)methanethiol
CID 130631909
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethane-1-thiol
CID 165624304
2-(1,5-dimethyl-1H-pyrazol-4-yl)ethane-1-sulfonyl chloride hydrochloride
CID 167716043
N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-sulfonamide
CID 131950700
(3S)-2,2-dimethyl-1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thietan-3-amine
CID 132349080
3-(3,5-dimethylpyrazol-1-yl)-N,N-dimethylpropane-1-sulfonamide
CID 132372908
1-cyclopentyl-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]methanesulfonamide
CID 164640927
Trimethyl-1H-pyrazole-4-sulfonyl fluoride
CID 86235385

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride (CID 165486033) is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride is CCn1nc(C)c(C(C)S(=O)(=O)F)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride?
The InChIKey is NSKSCVRHDXJAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O2S/c1-5-12-7(3)9(6(2)11-12)8(4)15(10,13)14/h8H,5H2,1-4H3.
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride?
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride has a molecular weight of 234.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanesulfonyl fluoride is sourced from PubChem (CID 165486033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).