N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C16H20ClF3N4OS — CID 123522228

IUPACN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CCCN=C2)nc1Cl
InChIInChI=1S/C16H20ClF3N4OS/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h4,10-11H,2-3,5-9H2,1H3
InChIKeyOAHKAQCHWUHCNC-UHFFFAOYSA-N
MW408.88 g/mol
LogP4.28
Rot. Bonds8

About N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 123522228) has the molecular formula C16H20ClF3N4OS and a molecular weight of 408.88 g/mol. Its IUPAC name is N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID123522228
Molecular FormulaC16H20ClF3N4OS
Molecular Weight408.88 g/mol
Exact Mass408.10
IUPAC NameN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CCCN=C2)nc1Cl
InChIInChI=1S/C16H20ClF3N4OS/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h4,10-11H,2-3,5-9H2,1H3
InChIKeyOAHKAQCHWUHCNC-UHFFFAOYSA-N
XLogP4.28
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide 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 N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 123522228) is N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CCCN=C2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is OAHKAQCHWUHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4OS/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12/h4,10-11H,2-3,5-9H2,1H3.
What are the key properties of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 408.88 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 123522228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).