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

C11H18ClN3OS — CID 118029078

IUPACN-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)N(CC)c1cn[nH]c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-3-6-17-7-5-10(16)15(4-2)9-8-13-14-11(9)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyFYJLBTVSXQSXRH-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.95
Rot. Bonds7

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

N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide (PubChem CID 118029078) has the molecular formula C11H18ClN3OS and a molecular weight of 275.80 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide
PubChem CID118029078
Molecular FormulaC11H18ClN3OS
Molecular Weight275.80 g/mol
Exact Mass275.09
IUPAC NameN-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide
SMILESCCCSCCC(=O)N(CC)c1cn[nH]c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-3-6-17-7-5-10(16)15(4-2)9-8-13-14-11(9)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyFYJLBTVSXQSXRH-UHFFFAOYSA-N
XLogP2.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
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)-N-ethyl-3-propylsulfanylpropanamide?
The IUPAC name of N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide (CID 118029078) is N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide?
The canonical SMILES for N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide is CCCSCCC(=O)N(CC)c1cn[nH]c1Cl.
What is the InChIKey of N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide?
The InChIKey is FYJLBTVSXQSXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-3-6-17-7-5-10(16)15(4-2)9-8-13-14-11(9)12/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide?
N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide has a molecular weight of 275.80 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-3-propylsulfanylpropanamide is sourced from PubChem (CID 118029078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).