1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole

C11H18ClN3O2S — CID 113419392

IUPAC1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
SMILESCCC1CCN(S(=O)(=O)c2cnn(CCCl)c2)C1
InChIInChI=1S/C11H18ClN3O2S/c1-2-10-3-5-15(8-10)18(16,17)11-7-13-14(9-11)6-4-12/h7,9-10H,2-6,8H2,1H3
InChIKeyAIZKWXIXLSLKCF-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.54
Rot. Bonds5

About 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole

1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole (PubChem CID 113419392) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
PubChem CID113419392
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
SMILESCCC1CCN(S(=O)(=O)c2cnn(CCCl)c2)C1
InChIInChI=1S/C11H18ClN3O2S/c1-2-10-3-5-15(8-10)18(16,17)11-7-13-14(9-11)6-4-12/h7,9-10H,2-6,8H2,1H3
InChIKeyAIZKWXIXLSLKCF-UHFFFAOYSA-N
XLogP1.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
CID 103504216
3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165195
2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920179
3-[4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 61225613
N-methyl-1-[1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 55167900
5-(3-ethylpyrrolidin-1-yl)sulfonyl-N-methylpyrimidin-2-amine
CID 113418709
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56899644
(3R,4S)-4-propyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 72874326
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-methyl-1-propylimidazole
CID 164637005
2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine
CID 79186912
2-[4-(3-methoxypiperidin-1-yl)sulfonylpyrazol-1-yl]ethanamine
CID 102971787
1-ethyl-4-[3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]sulfonylpyrazole
CID 91919967

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole?
The IUPAC name of 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole (CID 113419392) is 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole.
What is the SMILES notation for 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole?
The canonical SMILES for 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole is CCC1CCN(S(=O)(=O)c2cnn(CCCl)c2)C1.
What is the InChIKey of 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole?
The InChIKey is AIZKWXIXLSLKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2S/c1-2-10-3-5-15(8-10)18(16,17)11-7-13-14(9-11)6-4-12/h7,9-10H,2-6,8H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole?
1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole has a molecular weight of 291.80 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole is sourced from PubChem (CID 113419392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).