4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione

C12H10F3N3S — CID 58270506

IUPAC4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione
SMILESFC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C12H10F3N3S/c13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h1-2,5-8H,3-4H2
InChIKeyDXFKRSQGRYZDMS-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.33
Rot. Bonds4

About 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione

4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione (PubChem CID 58270506) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione
PubChem CID58270506
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione
SMILESFC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C12H10F3N3S/c13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h1-2,5-8H,3-4H2
InChIKeyDXFKRSQGRYZDMS-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione?
The IUPAC name of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione (CID 58270506) is 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione?
The canonical SMILES for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione is FC(F)(F)CCC(=S)c1cnn(-c2cccnc2)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione?
The InChIKey is DXFKRSQGRYZDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c13-12(14,15)4-3-11(19)9-6-17-18(8-9)10-2-1-5-16-7-10/h1-2,5-8H,3-4H2.
What are the key properties of 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione?
4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione has a molecular weight of 285.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-pyridin-3-ylpyrazol-4-yl)butane-1-thione is sourced from PubChem (CID 58270506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).