2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide

C13H15N3OS — CID 57340117

IUPAC2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide
SMILESO=C(Nc1ccn[nH]1)C(CS)Cc1ccccc1
InChIInChI=1S/C13H15N3OS/c17-13(15-12-6-7-14-16-12)11(9-18)8-10-4-2-1-3-5-10/h1-7,11,18H,8-9H2,(H2,14,15,16,17)
InChIKeyZXACIPTZOLCPEL-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.14
Rot. Bonds5

About 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide

2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide (PubChem CID 57340117) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide
PubChem CID57340117
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide
SMILESO=C(Nc1ccn[nH]1)C(CS)Cc1ccccc1
InChIInChI=1S/C13H15N3OS/c17-13(15-12-6-7-14-16-12)11(9-18)8-10-4-2-1-3-5-10/h1-7,11,18H,8-9H2,(H2,14,15,16,17)
InChIKeyZXACIPTZOLCPEL-UHFFFAOYSA-N
XLogP2.14
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide 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-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide (CID 57340117) is 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide is O=C(Nc1ccn[nH]1)C(CS)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide?
The InChIKey is ZXACIPTZOLCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c17-13(15-12-6-7-14-16-12)11(9-18)8-10-4-2-1-3-5-10/h1-7,11,18H,8-9H2,(H2,14,15,16,17).
What are the key properties of 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide?
2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide has a molecular weight of 261.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1H-pyrazol-5-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 57340117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).