1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

C9H10ClF3N2S — CID 121214693

IUPAC1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESFC(F)(F)c1nn(CCCl)c2c1CSCC2
InChIInChI=1S/C9H10ClF3N2S/c10-2-3-15-7-1-4-16-5-6(7)8(14-15)9(11,12)13/h1-5H2
InChIKeyXIFFYKFESWRZLU-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (PubChem CID 121214693) has the molecular formula C9H10ClF3N2S and a molecular weight of 270.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
PubChem CID121214693
Molecular FormulaC9H10ClF3N2S
Molecular Weight270.71 g/mol
Exact Mass270.02
IUPAC Name1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESFC(F)(F)c1nn(CCCl)c2c1CSCC2
InChIInChI=1S/C9H10ClF3N2S/c10-2-3-15-7-1-4-16-5-6(7)8(14-15)9(11,12)13/h1-5H2
InChIKeyXIFFYKFESWRZLU-UHFFFAOYSA-N
XLogP2.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The IUPAC name of 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (CID 121214693) is 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.
What is the SMILES notation for 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The canonical SMILES for 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is FC(F)(F)c1nn(CCCl)c2c1CSCC2.
What is the InChIKey of 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The InChIKey is XIFFYKFESWRZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2S/c10-2-3-15-7-1-4-16-5-6(7)8(14-15)9(11,12)13/h1-5H2.
What are the key properties of 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole has a molecular weight of 270.71 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is sourced from PubChem (CID 121214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).