2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide

C13H21N3O2S — CID 55070727

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CSc1cc(C)nn1C)C(C)C
InChIInChI=1S/C13H21N3O2S/c1-8(2)13(10(4)17)14-11(18)7-19-12-6-9(3)15-16(12)5/h6,8,13H,7H2,1-5H3,(H,14,18)
InChIKeyFXRFYHFHTZHRQL-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.55
Rot. Bonds6

About 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide

2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide (PubChem CID 55070727) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
PubChem CID55070727
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CSc1cc(C)nn1C)C(C)C
InChIInChI=1S/C13H21N3O2S/c1-8(2)13(10(4)17)14-11(18)7-19-12-6-9(3)15-16(12)5/h6,8,13H,7H2,1-5H3,(H,14,18)
InChIKeyFXRFYHFHTZHRQL-UHFFFAOYSA-N
XLogP1.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide (CID 55070727) is 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide is CC(=O)C(NC(=O)CSc1cc(C)nn1C)C(C)C.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The InChIKey is FXRFYHFHTZHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8(2)13(10(4)17)14-11(18)7-19-12-6-9(3)15-16(12)5/h6,8,13H,7H2,1-5H3,(H,14,18).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide?
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide has a molecular weight of 283.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide is sourced from PubChem (CID 55070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).