N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

C16H20ClN3OS — CID 74248623

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
SMILESCc1[nH]nc(CCC(=O)NCCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H20ClN3OS/c1-11-12(2)19-20-15(11)7-8-16(21)18-9-10-22-14-5-3-13(17)4-6-14/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyXXLBJRLYUPOOKL-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.52
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide (PubChem CID 74248623) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
PubChem CID74248623
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
SMILESCc1[nH]nc(CCC(=O)NCCSc2ccc(Cl)cc2)c1C
InChIInChI=1S/C16H20ClN3OS/c1-11-12(2)19-20-15(11)7-8-16(21)18-9-10-22-14-5-3-13(17)4-6-14/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyXXLBJRLYUPOOKL-UHFFFAOYSA-N
XLogP3.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
N-(2-phenylsulfanylethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 74240719
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
CID 119691377
3-(4-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 100530141
2-(4-acetylphenoxy)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 26374064
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954492
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 118787626
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide (CID 74248623) is N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide is Cc1[nH]nc(CCC(=O)NCCSc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide?
The InChIKey is XXLBJRLYUPOOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-11-12(2)19-20-15(11)7-8-16(21)18-9-10-22-14-5-3-13(17)4-6-14/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide has a molecular weight of 337.88 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide is sourced from PubChem (CID 74248623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).