N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide

C17H23ClF2N4OS — CID 144834925

IUPACN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCC(C)(F)F)c1cn(C2=CCCN=C2)nc1Cl
InChIInChI=1S/C17H23ClF2N4OS/c1-3-23(15(25)6-9-26-10-7-17(2,19)20)14-12-24(22-16(14)18)13-5-4-8-21-11-13/h5,11-12H,3-4,6-10H2,1-2H3
InChIKeyOQEFIIJQIPPOOY-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.37
Rot. Bonds9

About N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide

N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide (PubChem CID 144834925) has the molecular formula C17H23ClF2N4OS and a molecular weight of 404.91 g/mol. Its IUPAC name is N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
PubChem CID144834925
Molecular FormulaC17H23ClF2N4OS
Molecular Weight404.91 g/mol
Exact Mass404.12
IUPAC NameN-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCC(C)(F)F)c1cn(C2=CCCN=C2)nc1Cl
InChIInChI=1S/C17H23ClF2N4OS/c1-3-23(15(25)6-9-26-10-7-17(2,19)20)14-12-24(22-16(14)18)13-5-4-8-21-11-13/h5,11-12H,3-4,6-10H2,1-2H3
InChIKeyOQEFIIJQIPPOOY-UHFFFAOYSA-N
XLogP4.37
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.37
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]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide 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]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The IUPAC name of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide (CID 144834925) is N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide is CCN(C(=O)CCSCCC(C)(F)F)c1cn(C2=CCCN=C2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
The InChIKey is OQEFIIJQIPPOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4OS/c1-3-23(15(25)6-9-26-10-7-17(2,19)20)14-12-24(22-16(14)18)13-5-4-8-21-11-13/h5,11-12H,3-4,6-10H2,1-2H3.
What are the key properties of N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide?
N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide has a molecular weight of 404.91 g/mol, XLogP of 4.37, 9 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]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 144834925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).