N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

C19H23ClN4OS — CID 31406205

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4OS/c1-14-18(15(2)24(23-14)12-3-10-21)8-9-19(25)22-11-13-26-17-6-4-16(20)5-7-17/h4-7H,3,8-9,11-13H2,1-2H3,(H,22,25)
InChIKeyXGAQHWHLJGYTSL-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.91
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 31406205) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID31406205
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4OS/c1-14-18(15(2)24(23-14)12-3-10-21)8-9-19(25)22-11-13-26-17-6-4-16(20)5-7-17/h4-7H,3,8-9,11-13H2,1-2H3,(H,22,25)
InChIKeyXGAQHWHLJGYTSL-UHFFFAOYSA-N
XLogP3.91
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.91
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

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41444293
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide
CID 46634737
N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556781
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 31533852
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide (CID 31406205) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is XGAQHWHLJGYTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-14-18(15(2)24(23-14)12-3-10-21)8-9-19(25)22-11-13-26-17-6-4-16(20)5-7-17/h4-7H,3,8-9,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 390.94 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 31406205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).