5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

C10H16ClN3O2S — CID 114801854

IUPAC5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1nccc1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C10H16ClN3O2S/c1-13-10(3-6-12-13)17(15,16)14-7-4-9(8-14)2-5-11/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyYVXXEYFCYPYDAO-UHFFFAOYSA-N
MW277.78 g/mol
LogP1.06
Rot. Bonds4

About 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole

5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 114801854) has the molecular formula C10H16ClN3O2S and a molecular weight of 277.78 g/mol. Its IUPAC name is 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID114801854
Molecular FormulaC10H16ClN3O2S
Molecular Weight277.78 g/mol
Exact Mass277.07
IUPAC Name5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1nccc1S(=O)(=O)N1CCC(CCCl)C1
InChIInChI=1S/C10H16ClN3O2S/c1-13-10(3-6-12-13)17(15,16)14-7-4-9(8-14)2-5-11/h3,6,9H,2,4-5,7-8H2,1H3
InChIKeyYVXXEYFCYPYDAO-UHFFFAOYSA-N
XLogP1.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 51.06
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-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708376
4-chloro-5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole
CID 114172618
1-(2-methylpyrazol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 104709610
3-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-amine
CID 104710309
[4-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]methanamine
CID 114960765
N-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 104710312
4-(methoxymethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
CID 139013446
methyl 1-(2-methylpyrazol-3-yl)sulfonylpiperidine-4-carboxylate
CID 113444014
(3R)-1-(2-methylpyrazol-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 104709718
3-(2-chloroethyl)-1-(4-chloro-1-methylpyrazol-5-yl)sulfonylpiperidine
CID 106315908
1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-one
CID 104709956
2-(chloromethyl)-1-(2-methylpyrazol-3-yl)sulfonylazepane
CID 116639822

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole (CID 114801854) is 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is Cn1nccc1S(=O)(=O)N1CCC(CCCl)C1.
What is the InChIKey of 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is YVXXEYFCYPYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2S/c1-13-10(3-6-12-13)17(15,16)14-7-4-9(8-14)2-5-11/h3,6,9H,2,4-5,7-8H2,1H3.
What are the key properties of 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole?
5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 277.78 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chloroethyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 114801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).