2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

C13H4Cl2F6N4 — CID 154465784

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(C(F)(F)F)ncnc3n2)c(Cl)c1
InChIInChI=1S/C13H4Cl2F6N4/c14-7-1-5(12(16,17)18)2-8(15)9(7)25-3-6-10(13(19,20)21)22-4-23-11(6)24-25/h1-4H
InChIKeyGQVJXTZIZIKPEA-UHFFFAOYSA-N
MW401.10 g/mol
LogP5.16
Rot. Bonds1

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 154465784) has the molecular formula C13H4Cl2F6N4 and a molecular weight of 401.10 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID154465784
Molecular FormulaC13H4Cl2F6N4
Molecular Weight401.10 g/mol
Exact Mass399.97
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cc(Cl)c(-n2cc3c(C(F)(F)F)ncnc3n2)c(Cl)c1
InChIInChI=1S/C13H4Cl2F6N4/c14-7-1-5(12(16,17)18)2-8(15)9(7)25-3-6-10(13(19,20)21)22-4-23-11(6)24-25/h1-4H
InChIKeyGQVJXTZIZIKPEA-UHFFFAOYSA-N
XLogP5.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.10
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (CID 154465784) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1cc(Cl)c(-n2cc3c(C(F)(F)F)ncnc3n2)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is GQVJXTZIZIKPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl2F6N4/c14-7-1-5(12(16,17)18)2-8(15)9(7)25-3-6-10(13(19,20)21)22-4-23-11(6)24-25/h1-4H.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 401.10 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 154465784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).