N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide

C17H18ClF3N4OS — CID 86700613

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
SMILESC=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F
InChIInChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3
InChIKeyVWDPCNVODGMSOZ-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.52
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide (PubChem CID 86700613) has the molecular formula C17H18ClF3N4OS and a molecular weight of 418.87 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
PubChem CID86700613
Molecular FormulaC17H18ClF3N4OS
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide
SMILESC=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F
InChIInChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3
InChIKeyVWDPCNVODGMSOZ-UHFFFAOYSA-N
XLogP4.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]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-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide (CID 86700613) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide is C=C(CSCCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(F)(F)F.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
The InChIKey is VWDPCNVODGMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4OS/c1-3-24(15(26)6-8-27-11-12(2)17(19,20)21)14-10-25(23-16(14)18)13-5-4-7-22-9-13/h4-5,7,9-10H,2-3,6,8,11H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide has a molecular weight of 418.87 g/mol, XLogP of 4.52, 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-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[2-(trifluoromethyl)prop-2-enylsulfanyl]propanamide is sourced from PubChem (CID 86700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).