4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole

C16H20ClN3O2S — CID 166186757

IUPAC4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C16H20ClN3O2S/c1-12-15(16(17)19(2)18-12)23(21,22)20-10-6-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyDXKUUUVPUOMIJA-UHFFFAOYSA-N
MW353.88 g/mol
LogP2.78
Rot. Bonds4

About 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole

4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole (PubChem CID 166186757) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole
PubChem CID166186757
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C16H20ClN3O2S/c1-12-15(16(17)19(2)18-12)23(21,22)20-10-6-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
InChIKeyDXKUUUVPUOMIJA-UHFFFAOYSA-N
XLogP2.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 138997310
5-chloro-4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrazole
CID 75373833
ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
CID 70752628
(2S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpyrrolidine-2-carboxamide
CID 92952190
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 4990872
4-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 110411407
[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3854256
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 94616061
4-benzyl-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 52551408
3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
CID 166330625
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 80671277

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole?
The IUPAC name of 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole (CID 166186757) is 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole?
The InChIKey is DXKUUUVPUOMIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-12-15(16(17)19(2)18-12)23(21,22)20-10-6-9-14(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3.
What are the key properties of 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole?
4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole has a molecular weight of 353.88 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylpyrrolidin-1-yl)sulfonyl-5-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 166186757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).