N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide

C15H17F3N4OS — CID 69262153

IUPACN-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C15H17F3N4OS/c1-3-21(14(23)7-13(24-2)15(16,17)18)12-9-20-22(10-12)11-5-4-6-19-8-11/h4-6,8-10,13H,3,7H2,1-2H3
InChIKeyHDSZTYXOONFCIQ-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.30
Rot. Bonds6

About N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide

N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide (PubChem CID 69262153) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide
PubChem CID69262153
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC NameN-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C15H17F3N4OS/c1-3-21(14(23)7-13(24-2)15(16,17)18)12-9-20-22(10-12)11-5-4-6-19-8-11/h4-6,8-10,13H,3,7H2,1-2H3
InChIKeyHDSZTYXOONFCIQ-UHFFFAOYSA-N
XLogP3.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]piperidine-4-carboxamide
CID 118450657
N,N-dimethyl-1-(4-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 118450716
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-pyridin-3-ylacetamide
CID 3236806
US9963443, Reference Example 4
CID 118450573
2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(pyridin-3-yl)propanamide
CID 4867280
N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)-11-sulfanylundecanamide
CID 46204757
N-(3-chloro-1-(pyridin-3-yl)-1H-pyrazol-4-yl)-3-((3,3,3-trifluoropropyl)thio)propanamide
CID 86700584
Tyclopyrazoflor
CID 86700627
N-(1-phenylpyrazol-4-yl)-2-(trifluoromethylsulfanyl)acetamide
CID 71884779
((3R)-3-fluoropyrrolidin-1-yl)(1-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)piperidin-4-yl)methanone
CID 118450394
((3S)-3-fluoropyrrolidin-1-yl)(1-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)piperidin-4-yl)methanone
CID 118450547
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-pyridinyl)propanamide
CID 15943466

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide?
The IUPAC name of N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide (CID 69262153) is N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide is CCN(C(=O)CC(SC)C(F)(F)F)c1cnn(-c2cccnc2)c1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide?
The InChIKey is HDSZTYXOONFCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c1-3-21(14(23)7-13(24-2)15(16,17)18)12-9-20-22(10-12)11-5-4-6-19-8-11/h4-6,8-10,13H,3,7H2,1-2H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide?
N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide has a molecular weight of 358.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-3-methylsulfanyl-N-(1-pyridin-3-ylpyrazol-4-yl)butanamide is sourced from PubChem (CID 69262153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).