3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride

C13H15ClN2O2S — CID 54929599

IUPAC3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CCc2ccccc2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClN2O2S/c1-10-13(19(14,17)18)11(2)16(15-10)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyUFBINXCMEBZXDV-UHFFFAOYSA-N
MW298.79 g/mol
LogP2.67
Rot. Bonds4

About 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride (PubChem CID 54929599) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride
PubChem CID54929599
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CCc2ccccc2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H15ClN2O2S/c1-10-13(19(14,17)18)11(2)16(15-10)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChIKeyUFBINXCMEBZXDV-UHFFFAOYSA-N
XLogP2.67
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
CID 43531725
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]ethanone
CID 55110817
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 104648864
2-(2-phenylethyl)pyrazole-3-sulfonyl chloride
CID 125424430
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]propan-2-amine
CID 62730416
1-[3,5-dimethyl-1-(2-phenylethyl)pyrazol-4-yl]propan-1-ol
CID 62732173
3-chloro-5-methyl-1-(2-phenylethyl)-1,2,4-triazole;hydrochloride
CID 52997057
1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 79015779
1-(2-bromoprop-2-enyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912231
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
CID 107051964
1,3,5-trimethylpyrazole-4-sulfonyl chloride;hydrochloride
CID 51051877

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride (CID 54929599) is 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride is Cc1nn(CCc2ccccc2)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is UFBINXCMEBZXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-10-13(19(14,17)18)11(2)16(15-10)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 298.79 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 54929599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).