3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride

C13H15ClN2O2S — CID 43531725

IUPAC3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1ccc(Cn2nc(C)c(S(=O)(=O)Cl)c2C)cc1
InChIInChI=1S/C13H15ClN2O2S/c1-9-4-6-12(7-5-9)8-16-11(3)13(10(2)15-16)19(14,17)18/h4-7H,8H2,1-3H3
InChIKeyYBFAWFAJPFFMPK-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.78
Rot. Bonds3

About 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 43531725) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID43531725
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1ccc(Cn2nc(C)c(S(=O)(=O)Cl)c2C)cc1
InChIInChI=1S/C13H15ClN2O2S/c1-9-4-6-12(7-5-9)8-16-11(3)13(10(2)15-16)19(14,17)18/h4-7H,8H2,1-3H3
InChIKeyYBFAWFAJPFFMPK-UHFFFAOYSA-N
XLogP2.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 62127198
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
3,5-dimethyl-1-(2-phenylethyl)pyrazole-4-sulfonyl chloride
CID 54929599
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-amine
CID 571135
3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-nitrosopyrazole
CID 118191365
3,5-dimethyl-1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
CID 107051964
4-[[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 53139373
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 22203047
3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82912439
1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
CID 2558397
1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82911604
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 53078756

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride (CID 43531725) is 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride is Cc1ccc(Cn2nc(C)c(S(=O)(=O)Cl)c2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is YBFAWFAJPFFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-9-4-6-12(7-5-9)8-16-11(3)13(10(2)15-16)19(14,17)18/h4-7H,8H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 298.80 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 43531725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).