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

C17H22ClF3N4OS — CID 148528542

IUPACN-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CC=CNC2C)nc1Cl
InChIInChI=1S/C17H22ClF3N4OS/c1-3-24(15(26)6-9-27-10-7-17(19,20)21)14-11-25(23-16(14)18)13-5-4-8-22-12(13)2/h4-5,8,11-12,22H,3,6-7,9-10H2,1-2H3
InChIKeyMPUSOLKTWKAKOD-UHFFFAOYSA-N
MW422.90 g/mol
LogP4.31
Rot. Bonds8

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

N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 148528542) has the molecular formula C17H22ClF3N4OS and a molecular weight of 422.90 g/mol. Its IUPAC name is N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID148528542
Molecular FormulaC17H22ClF3N4OS
Molecular Weight422.90 g/mol
Exact Mass422.12
IUPAC NameN-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CC=CNC2C)nc1Cl
InChIInChI=1S/C17H22ClF3N4OS/c1-3-24(15(26)6-9-27-10-7-17(19,20)21)14-11-25(23-16(14)18)13-5-4-8-22-12(13)2/h4-5,8,11-12,22H,3,6-7,9-10H2,1-2H3
InChIKeyMPUSOLKTWKAKOD-UHFFFAOYSA-N
XLogP4.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-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-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The IUPAC name of N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 148528542) is N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.
What is the SMILES notation for N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The canonical SMILES for N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCN(C(=O)CCSCCC(F)(F)F)c1cn(C2=CC=CNC2C)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
The InChIKey is MPUSOLKTWKAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N4OS/c1-3-24(15(26)6-9-27-10-7-17(19,20)21)14-11-25(23-16(14)18)13-5-4-8-22-12(13)2/h4-5,8,11-12,22H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?
N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 422.90 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 148528542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).