N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide

C12H19N3O2S — CID 61385169

IUPACN-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
SMILESCC(=O)C(NC(=O)CSc1cnn(C)c1)C(C)C
InChIInChI=1S/C12H19N3O2S/c1-8(2)12(9(3)16)14-11(17)7-18-10-5-13-15(4)6-10/h5-6,8,12H,7H2,1-4H3,(H,14,17)
InChIKeyQBRIGJFAJNQYOU-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.24
Rot. Bonds6

About N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide

N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide (PubChem CID 61385169) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
PubChem CID61385169
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
SMILESCC(=O)C(NC(=O)CSc1cnn(C)c1)C(C)C
InChIInChI=1S/C12H19N3O2S/c1-8(2)12(9(3)16)14-11(17)7-18-10-5-13-15(4)6-10/h5-6,8,12H,7H2,1-4H3,(H,14,17)
InChIKeyQBRIGJFAJNQYOU-UHFFFAOYSA-N
XLogP1.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide (CID 61385169) is N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide is CC(=O)C(NC(=O)CSc1cnn(C)c1)C(C)C.
What is the InChIKey of N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
The InChIKey is QBRIGJFAJNQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(2)12(9(3)16)14-11(17)7-18-10-5-13-15(4)6-10/h5-6,8,12H,7H2,1-4H3,(H,14,17).
What are the key properties of N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide?
N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide has a molecular weight of 269.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-3-yl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide is sourced from PubChem (CID 61385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).