S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate

C17H18ClF3N4O2S — CID 86700933

IUPACS-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate
SMILESCCN(C(=O)CCC(=O)SCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF3N4O2S/c1-2-24(14(26)5-6-15(27)28-9-7-17(19,20)21)13-11-25(23-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYAGWRJCMVGNUOC-UHFFFAOYSA-N
MW434.87 g/mol
LogP4.27
Rot. Bonds8

About S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate

S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate (PubChem CID 86700933) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate.

Molecular Properties

Compound NameS-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate
PubChem CID86700933
Molecular FormulaC17H18ClF3N4O2S
Molecular Weight434.87 g/mol
Exact Mass434.08
IUPAC NameS-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate
SMILESCCN(C(=O)CCC(=O)SCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF3N4O2S/c1-2-24(14(26)5-6-15(27)28-9-7-17(19,20)21)13-11-25(23-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYAGWRJCMVGNUOC-UHFFFAOYSA-N
XLogP4.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate?
The IUPAC name of S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate (CID 86700933) is S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate.
What is the SMILES notation for S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate?
The canonical SMILES for S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate is CCN(C(=O)CCC(=O)SCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate?
The InChIKey is YAGWRJCMVGNUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-2-24(14(26)5-6-15(27)28-9-7-17(19,20)21)13-11-25(23-16(13)18)12-4-3-8-22-10-12/h3-4,8,10-11H,2,5-7,9H2,1H3.
What are the key properties of S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate?
S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate has a molecular weight of 434.87 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3,3-trifluoropropyl) 4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-4-oxobutanethioate is sourced from PubChem (CID 86700933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).