N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide

C9H14ClN3OS — CID 118032723

IUPACN-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)Nc1cn[nH]c1Cl
InChIInChI=1S/C9H14ClN3OS/c1-2-4-15-5-3-8(14)12-7-6-11-13-9(7)10/h6H,2-5H2,1H3,(H,11,13)(H,12,14)
InChIKeyHMFNJDCYRVKUNG-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.53
Rot. Bonds6

About N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide

N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide (PubChem CID 118032723) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide
PubChem CID118032723
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC NameN-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)Nc1cn[nH]c1Cl
InChIInChI=1S/C9H14ClN3OS/c1-2-4-15-5-3-8(14)12-7-6-11-13-9(7)10/h6H,2-5H2,1H3,(H,11,13)(H,12,14)
InChIKeyHMFNJDCYRVKUNG-UHFFFAOYSA-N
XLogP2.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide?
The IUPAC name of N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide (CID 118032723) is N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide?
The canonical SMILES for N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide is CCCSCCC(=O)Nc1cn[nH]c1Cl.
What is the InChIKey of N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide?
The InChIKey is HMFNJDCYRVKUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-2-4-15-5-3-8(14)12-7-6-11-13-9(7)10/h6H,2-5H2,1H3,(H,11,13)(H,12,14).
What are the key properties of N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide?
N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide has a molecular weight of 247.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrazol-4-yl)-3-propylsulfanylpropanamide is sourced from PubChem (CID 118032723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).