2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole

C13H9Cl2F3N2S — CID 59050184

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole
SMILESCc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CSC2
InChIInChI=1S/C13H9Cl2F3N2S/c1-6-8-4-21-5-11(8)19-20(6)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-3H,4-5H2,1H3
InChIKeyUFLBNEYHFMRFOA-UHFFFAOYSA-N
MW353.20 g/mol
LogP5.25
Rot. Bonds1

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole (PubChem CID 59050184) has the molecular formula C13H9Cl2F3N2S and a molecular weight of 353.20 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole
PubChem CID59050184
Molecular FormulaC13H9Cl2F3N2S
Molecular Weight353.20 g/mol
Exact Mass351.98
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole
SMILESCc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CSC2
InChIInChI=1S/C13H9Cl2F3N2S/c1-6-8-4-21-5-11(8)19-20(6)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-3H,4-5H2,1H3
InChIKeyUFLBNEYHFMRFOA-UHFFFAOYSA-N
XLogP5.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.20
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole (CID 59050184) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole is Cc1c2c(nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl)CSC2.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole?
The InChIKey is UFLBNEYHFMRFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2S/c1-6-8-4-21-5-11(8)19-20(6)12-9(14)2-7(3-10(12)15)13(16,17)18/h2-3H,4-5H2,1H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole has a molecular weight of 353.20 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4,6-dihydrothieno[3,4-c]pyrazole is sourced from PubChem (CID 59050184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).