N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide

C15H16ClF3N4O2S — CID 67499360

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide
SMILESCCN(C(=O)CC(S(C)=O)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4O2S/c1-3-22(13(24)7-12(26(2)25)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyQPJPTZZCCSXBFB-UHFFFAOYSA-N
MW408.83 g/mol
LogP2.97
Rot. Bonds6

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide (PubChem CID 67499360) has the molecular formula C15H16ClF3N4O2S and a molecular weight of 408.83 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide
PubChem CID67499360
Molecular FormulaC15H16ClF3N4O2S
Molecular Weight408.83 g/mol
Exact Mass408.06
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide
SMILESCCN(C(=O)CC(S(C)=O)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4O2S/c1-3-22(13(24)7-12(26(2)25)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3
InChIKeyQPJPTZZCCSXBFB-UHFFFAOYSA-N
XLogP2.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide 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-4,4,4-trifluoro-3-methylsulfinylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide (CID 67499360) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide is CCN(C(=O)CC(S(C)=O)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide?
The InChIKey is QPJPTZZCCSXBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4O2S/c1-3-22(13(24)7-12(26(2)25)15(17,18)19)11-9-23(21-14(11)16)10-5-4-6-20-8-10/h4-6,8-9,12H,3,7H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfinylbutanamide has a molecular weight of 408.83 g/mol, XLogP of 2.97, 6 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-4,4,4-trifluoro-3-methylsulfinylbutanamide is sourced from PubChem (CID 67499360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).