N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine

C15H20ClN3O2S — CID 166194678

IUPACN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
SMILESCCS(=O)(=O)CCN(C)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O2S/c1-3-22(20,21)9-8-19(2)11-13-10-17-18-15(13)12-4-6-14(16)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,18)
InChIKeyAHOFVROVEJIRGC-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.60
Rot. Bonds7

About N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine (PubChem CID 166194678) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
PubChem CID166194678
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC NameN-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
SMILESCCS(=O)(=O)CCN(C)Cc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O2S/c1-3-22(20,21)9-8-19(2)11-13-10-17-18-15(13)12-4-6-14(16)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,18)
InChIKeyAHOFVROVEJIRGC-UHFFFAOYSA-N
XLogP2.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine
CID 166211654
N'-benzyl-N'-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylethane-1,2-diamine
CID 1096827
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 146733715
N'-[[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
CID 86303534
N-methyl-5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-N-propan-2-ylpyridin-2-amine
CID 118122192
N-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]acetamide
CID 90433935
[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine;trihydrochloride
CID 53444369
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
N-ethyl-N-[methyl-[(5-phenyl-1H-pyrazol-4-yl)methyl]sulfamoyl]ethanamine
CID 131892694
N-[[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 118122182
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
N,N'-dimethyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 86271990

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine (CID 166194678) is N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine is CCS(=O)(=O)CCN(C)Cc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
The InChIKey is AHOFVROVEJIRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-3-22(20,21)9-8-19(2)11-13-10-17-18-15(13)12-4-6-14(16)7-5-12/h4-7,10H,3,8-9,11H2,1-2H3,(H,17,18).
What are the key properties of N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine?
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine has a molecular weight of 341.86 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine is sourced from PubChem (CID 166194678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).