N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine

C17H24ClN3O2S — CID 119112522

IUPACN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H24ClN3O2S/c1-4-24(22,23)10-9-19-11-16-13(2)20-21(14(16)3)12-15-7-5-6-8-17(15)18/h5-8,19H,4,9-12H2,1-3H3
InChIKeySLCKSLQKFFOKAZ-UHFFFAOYSA-N
MW369.92 g/mol
LogP2.73
Rot. Bonds8

About N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine

N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine (PubChem CID 119112522) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
PubChem CID119112522
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1c(C)nn(Cc2ccccc2Cl)c1C
InChIInChI=1S/C17H24ClN3O2S/c1-4-24(22,23)10-9-19-11-16-13(2)20-21(14(16)3)12-15-7-5-6-8-17(15)18/h5-8,19H,4,9-12H2,1-3H3
InChIKeySLCKSLQKFFOKAZ-UHFFFAOYSA-N
XLogP2.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]methanesulfonamide
CID 49463724
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-methylcyclopropan-1-amine
CID 119122258
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225656
3-[2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]ethylsulfonyl]propanamide
CID 39973496
[2-[[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626641
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086
3-chloro-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 39795407
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 22202397
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methanol
CID 16769903
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine (CID 119112522) is N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1c(C)nn(Cc2ccccc2Cl)c1C.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine?
The InChIKey is SLCKSLQKFFOKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c1-4-24(22,23)10-9-19-11-16-13(2)20-21(14(16)3)12-15-7-5-6-8-17(15)18/h5-8,19H,4,9-12H2,1-3H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine?
N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine has a molecular weight of 369.92 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 119112522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).