4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

C12H20ClN3O2S — CID 102788489

IUPAC4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C12H20ClN3O2S/c1-8-5-6-16(11(8)7-13)19(17,18)12-9(2)14-15(4)10(12)3/h8,11H,5-7H2,1-4H3
InChIKeyKHTQXWDKAKLWOM-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.67
Rot. Bonds3

About 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (PubChem CID 102788489) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
PubChem CID102788489
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC Name4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C12H20ClN3O2S/c1-8-5-6-16(11(8)7-13)19(17,18)12-9(2)14-15(4)10(12)3/h8,11H,5-7H2,1-4H3
InChIKeyKHTQXWDKAKLWOM-UHFFFAOYSA-N
XLogP1.67
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.67
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-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-amine
CID 62061770
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 80671277
2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine
CID 81212496
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 66291193
[5-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582216
N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 114498903
4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255037
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788496

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (CID 102788489) is 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C)C1CCl.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The InChIKey is KHTQXWDKAKLWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-8-5-6-16(11(8)7-13)19(17,18)12-9(2)14-15(4)10(12)3/h8,11H,5-7H2,1-4H3.
What are the key properties of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole has a molecular weight of 305.83 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 102788489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).