3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

C12H9Cl2FN2S — CID 21417205

IUPAC3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESFc1cc(Cl)ccc1-n1nc2c(c1Cl)CSCC2
InChIInChI=1S/C12H9Cl2FN2S/c13-7-1-2-11(9(15)5-7)17-12(14)8-6-18-4-3-10(8)16-17/h1-2,5H,3-4,6H2
InChIKeyOOVFJUXSPSUQOI-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.11
Rot. Bonds1

About 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole

3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (PubChem CID 21417205) has the molecular formula C12H9Cl2FN2S and a molecular weight of 303.19 g/mol. Its IUPAC name is 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
PubChem CID21417205
Molecular FormulaC12H9Cl2FN2S
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
SMILESFc1cc(Cl)ccc1-n1nc2c(c1Cl)CSCC2
InChIInChI=1S/C12H9Cl2FN2S/c13-7-1-2-11(9(15)5-7)17-12(14)8-6-18-4-3-10(8)16-17/h1-2,5H,3-4,6H2
InChIKeyOOVFJUXSPSUQOI-UHFFFAOYSA-N
XLogP4.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The IUPAC name of 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole (CID 21417205) is 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The canonical SMILES for 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is Fc1cc(Cl)ccc1-n1nc2c(c1Cl)CSCC2.
What is the InChIKey of 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
The InChIKey is OOVFJUXSPSUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2S/c13-7-1-2-11(9(15)5-7)17-12(14)8-6-18-4-3-10(8)16-17/h1-2,5H,3-4,6H2.
What are the key properties of 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole?
3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole has a molecular weight of 303.19 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole is sourced from PubChem (CID 21417205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).