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

C15H16ClF3N4OS — CID 67499830

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)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
InChIKeySZBKNBOYNAMBRU-UHFFFAOYSA-N
MW392.83 g/mol
LogP3.96
Rot. Bonds6

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

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide (PubChem CID 67499830) 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-4,4,4-trifluoro-3-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
PubChem CID67499830
Molecular FormulaC15H16ClF3N4OS
Molecular Weight392.83 g/mol
Exact Mass392.07
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide
SMILESCCN(C(=O)CC(SC)C(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)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
InChIKeySZBKNBOYNAMBRU-UHFFFAOYSA-N
XLogP3.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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

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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-methylsulfanylbutanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide (CID 67499830) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide is CCN(C(=O)CC(SC)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-methylsulfanylbutanamide?
The InChIKey is SZBKNBOYNAMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS/c1-3-22(13(24)7-12(25-2)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-methylsulfanylbutanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluoro-3-methylsulfanylbutanamide has a molecular weight of 392.83 g/mol, XLogP of 3.96, 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-methylsulfanylbutanamide is sourced from PubChem (CID 67499830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).