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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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).