N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide

C12H21N3OS — CID 90653360

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCCc1c(C)n[nH]c1C
InChIInChI=1S/C12H21N3OS/c1-4-17-8-6-12(16)13-7-5-11-9(2)14-15-10(11)3/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyXRFWEBZPCOLKAF-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.83
Rot. Bonds7

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide (PubChem CID 90653360) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide
PubChem CID90653360
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide
SMILESCCSCCC(=O)NCCc1c(C)n[nH]c1C
InChIInChI=1S/C12H21N3OS/c1-4-17-8-6-12(16)13-7-5-11-9(2)14-15-10(11)3/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyXRFWEBZPCOLKAF-UHFFFAOYSA-N
XLogP1.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide (CID 90653360) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide is CCSCCC(=O)NCCc1c(C)n[nH]c1C.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide?
The InChIKey is XRFWEBZPCOLKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-4-17-8-6-12(16)13-7-5-11-9(2)14-15-10(11)3/h4-8H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide has a molecular weight of 255.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethylsulfanylpropanamide is sourced from PubChem (CID 90653360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).