2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide

C12H10F3N3OS — CID 25263437

IUPAC2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
SMILESO=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)8-3-1-7(2-4-8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
InChIKeyIGUGCSGKQNBGEF-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.96
Rot. Bonds3

About 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide

2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide (PubChem CID 25263437) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
PubChem CID25263437
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
SMILESO=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C12H10F3N3OS/c13-12(14,15)8-3-1-7(2-4-8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
InChIKeyIGUGCSGKQNBGEF-UHFFFAOYSA-N
XLogP2.96
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The IUPAC name of 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide (CID 25263437) is 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The canonical SMILES for 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide is O=C(CS)Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1.
What is the InChIKey of 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
The InChIKey is IGUGCSGKQNBGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c13-12(14,15)8-3-1-7(2-4-8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19).
What are the key properties of 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide?
2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide has a molecular weight of 301.29 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 25263437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).