2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide

C11H16N4O2S — CID 3836267

IUPAC2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide
SMILESCCCCOCC(=O)Nc1[nH]nc(SC)c1C#N
InChIInChI=1S/C11H16N4O2S/c1-3-4-5-17-7-9(16)13-10-8(6-12)11(18-2)15-14-10/h3-5,7H2,1-2H3,(H2,13,14,15,16)
InChIKeyVDAIFIVJEQBAIZ-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.76
Rot. Bonds7

About 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide

2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide (PubChem CID 3836267) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide
PubChem CID3836267
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide
SMILESCCCCOCC(=O)Nc1[nH]nc(SC)c1C#N
InChIInChI=1S/C11H16N4O2S/c1-3-4-5-17-7-9(16)13-10-8(6-12)11(18-2)15-14-10/h3-5,7H2,1-2H3,(H2,13,14,15,16)
InChIKeyVDAIFIVJEQBAIZ-UHFFFAOYSA-N
XLogP1.76
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide?
The IUPAC name of 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide (CID 3836267) is 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide.
What is the SMILES notation for 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide?
The canonical SMILES for 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide is CCCCOCC(=O)Nc1[nH]nc(SC)c1C#N.
What is the InChIKey of 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide?
The InChIKey is VDAIFIVJEQBAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-3-4-5-17-7-9(16)13-10-8(6-12)11(18-2)15-14-10/h3-5,7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide?
2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide has a molecular weight of 268.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 3836267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).