N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide

C9H15N3O2S — CID 43389900

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSCCO
InChIInChI=1S/C9H15N3O2S/c1-6-9(7(2)12-11-6)10-8(14)5-15-4-3-13/h13H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyXVRHPYDVBLXTJG-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.69
Rot. Bonds5

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide (PubChem CID 43389900) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide
PubChem CID43389900
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CSCCO
InChIInChI=1S/C9H15N3O2S/c1-6-9(7(2)12-11-6)10-8(14)5-15-4-3-13/h13H,3-5H2,1-2H3,(H,10,14)(H,11,12)
InChIKeyXVRHPYDVBLXTJG-UHFFFAOYSA-N
XLogP0.69
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide (CID 43389900) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide is Cc1n[nH]c(C)c1NC(=O)CSCCO.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide?
The InChIKey is XVRHPYDVBLXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6-9(7(2)12-11-6)10-8(14)5-15-4-3-13/h13H,3-5H2,1-2H3,(H,10,14)(H,11,12).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide has a molecular weight of 229.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-hydroxyethylsulfanyl)acetamide is sourced from PubChem (CID 43389900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).