N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide

C15H16ClF3N4OS — CID 86700574

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-2-22(13(24)5-7-25-10-15(17,18)19)12-9-23(21-14(12)16)11-4-3-6-20-8-11/h3-4,6,8-9H,2,5,7,10H2,1H3
InChIKeyDUHOCWMGSDAAFP-UHFFFAOYSA-N
MW392.83 g/mol
LogP3.96
Rot. Bonds7

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide (PubChem CID 86700574) has the molecular formula C15H16ClF3N4OS and a molecular weight of 392.83 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
PubChem CID86700574
Molecular FormulaC15H16ClF3N4OS
Molecular Weight392.83 g/mol
Exact Mass392.07
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
SMILESCCN(C(=O)CCSCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-2-22(13(24)5-7-25-10-15(17,18)19)12-9-23(21-14(12)16)11-4-3-6-20-8-11/h3-4,6,8-9H,2,5,7,10H2,1H3
InChIKeyDUHOCWMGSDAAFP-UHFFFAOYSA-N
XLogP3.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide (CID 86700574) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide is CCN(C(=O)CCSCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
The InChIKey is DUHOCWMGSDAAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS/c1-2-22(13(24)5-7-25-10-15(17,18)19)12-9-23(21-14(12)16)11-4-3-6-20-8-11/h3-4,6,8-9H,2,5,7,10H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide has a molecular weight of 392.83 g/mol, XLogP of 3.96, 7 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-(2,2,2-trifluoroethylsulfanyl)propanamide is sourced from PubChem (CID 86700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).