N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide

C13H23N3O2S — CID 118761743

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCCn1nc(C)c(CNC(=O)C(O)CCSC)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-16-10(3)11(9(2)15-16)8-14-13(18)12(17)6-7-19-4/h12,17H,5-8H2,1-4H3,(H,14,18)
InChIKeyWUYQFVGYTRZKHM-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.25
Rot. Bonds7

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide (PubChem CID 118761743) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide
PubChem CID118761743
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCCn1nc(C)c(CNC(=O)C(O)CCSC)c1C
InChIInChI=1S/C13H23N3O2S/c1-5-16-10(3)11(9(2)15-16)8-14-13(18)12(17)6-7-19-4/h12,17H,5-8H2,1-4H3,(H,14,18)
InChIKeyWUYQFVGYTRZKHM-UHFFFAOYSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide (CID 118761743) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide is CCn1nc(C)c(CNC(=O)C(O)CCSC)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The InChIKey is WUYQFVGYTRZKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-5-16-10(3)11(9(2)15-16)8-14-13(18)12(17)6-7-19-4/h12,17H,5-8H2,1-4H3,(H,14,18).
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide has a molecular weight of 285.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylsulfanylbutanamide is sourced from PubChem (CID 118761743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).