4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

C17H22ClN3O2S — CID 138997310

IUPAC4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20(3)19-12)24(22,23)21-10-6-8-15(21)11-14-7-4-5-9-16(14)18/h4-5,7,9,15H,6,8,10-11H2,1-3H3
InChIKeyHCWQSIBWHAWZEI-UHFFFAOYSA-N
MW367.90 g/mol
LogP3.09
Rot. Bonds4

About 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole

4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (PubChem CID 138997310) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
PubChem CID138997310
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20(3)19-12)24(22,23)21-10-6-8-15(21)11-14-7-4-5-9-16(14)18/h4-5,7,9,15H,6,8,10-11H2,1-3H3
InChIKeyHCWQSIBWHAWZEI-UHFFFAOYSA-N
XLogP3.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole (CID 138997310) is 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
The InChIKey is HCWQSIBWHAWZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-12-17(13(2)20(3)19-12)24(22,23)21-10-6-8-15(21)11-14-7-4-5-9-16(14)18/h4-5,7,9,15H,6,8,10-11H2,1-3H3.
What are the key properties of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole?
4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole has a molecular weight of 367.90 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 138997310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).