N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C16H20ClN3OS — CID 41444293

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3OS/c1-11-15(12(2)20(3)19-11)10-16(21)18-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeySIYPJOZUKVMPJE-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 41444293) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID41444293
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3OS/c1-11-15(12(2)20(3)19-11)10-16(21)18-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeySIYPJOZUKVMPJE-UHFFFAOYSA-N
XLogP3.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231
N-propyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60705335
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
N-(3,3-diphenylpropyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 24663985
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 31908104
2-[2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethylsulfanyl]acetic acid
CID 119241593
(2R)-N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
CID 95777525
N-(3-methylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110695387
N-(3-phenylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51103832
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78884828
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetohydrazide
CID 36850430
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119691382

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 41444293) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1CC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is SIYPJOZUKVMPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11-15(12(2)20(3)19-11)10-16(21)18-8-9-22-14-6-4-13(17)5-7-14/h4-7H,8-10H2,1-3H3,(H,18,21).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 337.88 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 41444293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).