4-(2-benzylsulfonylethyl)-1-methylpyrazole

C13H16N2O2S — CID 126828701

IUPAC4-(2-benzylsulfonylethyl)-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C13H16N2O2S/c1-15-10-13(9-14-15)7-8-18(16,17)11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyNPAROQLAMSWTBM-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.58
Rot. Bonds5

About 4-(2-benzylsulfonylethyl)-1-methylpyrazole

4-(2-benzylsulfonylethyl)-1-methylpyrazole (PubChem CID 126828701) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(2-benzylsulfonylethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-benzylsulfonylethyl)-1-methylpyrazole
PubChem CID126828701
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-(2-benzylsulfonylethyl)-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)Cc2ccccc2)cn1
InChIInChI=1S/C13H16N2O2S/c1-15-10-13(9-14-15)7-8-18(16,17)11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyNPAROQLAMSWTBM-UHFFFAOYSA-N
XLogP1.58
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
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4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
(3R,4S)-N-(2-benzylsulfonylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928077
N-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 47298388
2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020458
2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole
CID 52783972
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
2-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]propan-1-amine
CID 81202080

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfonylethyl)-1-methylpyrazole?
The IUPAC name of 4-(2-benzylsulfonylethyl)-1-methylpyrazole (CID 126828701) is 4-(2-benzylsulfonylethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(2-benzylsulfonylethyl)-1-methylpyrazole?
The canonical SMILES for 4-(2-benzylsulfonylethyl)-1-methylpyrazole is Cn1cc(CCS(=O)(=O)Cc2ccccc2)cn1.
What is the InChIKey of 4-(2-benzylsulfonylethyl)-1-methylpyrazole?
The InChIKey is NPAROQLAMSWTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-15-10-13(9-14-15)7-8-18(16,17)11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 4-(2-benzylsulfonylethyl)-1-methylpyrazole?
4-(2-benzylsulfonylethyl)-1-methylpyrazole has a molecular weight of 264.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfonylethyl)-1-methylpyrazole is sourced from PubChem (CID 126828701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).