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

C21H28N4OS — CID 43053323

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1C
InChIInChI=1S/C21H28N4OS/c1-15-6-7-19(14-16(15)2)27-13-11-23-21(26)9-8-20-17(3)24-25(18(20)4)12-5-10-22/h6-7,14H,5,8-9,11-13H2,1-4H3,(H,23,26)
InChIKeyBRRKOKPSOHYNQK-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.87
Rot. Bonds9

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

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide (PubChem CID 43053323) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
PubChem CID43053323
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1C
InChIInChI=1S/C21H28N4OS/c1-15-6-7-19(14-16(15)2)27-13-11-23-21(26)9-8-20-17(3)24-25(18(20)4)12-5-10-22/h6-7,14H,5,8-9,11-13H2,1-4H3,(H,23,26)
InChIKeyBRRKOKPSOHYNQK-UHFFFAOYSA-N
XLogP3.87
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.87
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-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
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-(3,5-dimethylphenyl)propanamide
CID 31405262
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 46412900
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
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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-[(2-ethoxy-4-pyridinyl)methyl]propanamide
CID 55715961
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 31533797
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide (CID 43053323) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide is Cc1ccc(SCCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1C.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide?
The InChIKey is BRRKOKPSOHYNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-15-6-7-19(14-16(15)2)27-13-11-23-21(26)9-8-20-17(3)24-25(18(20)4)12-5-10-22/h6-7,14H,5,8-9,11-13H2,1-4H3,(H,23,26).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide has a molecular weight of 384.55 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide is sourced from PubChem (CID 43053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).