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

C18H10ClF3N4O — CID 59834282

IUPAC6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2[nH]nc3nc(Oc4ccccc4Cl)ncc23)c1
InChIInChI=1S/C18H10ClF3N4O/c19-13-6-1-2-7-14(13)27-17-23-9-12-15(25-26-16(12)24-17)10-4-3-5-11(8-10)18(20,21)22/h1-9H,(H,23,24,25,26)
InChIKeyYJAGZWLNBDQKPX-UHFFFAOYSA-N
MW390.75 g/mol
LogP5.48
Rot. Bonds3

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

6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 59834282) has the molecular formula C18H10ClF3N4O and a molecular weight of 390.75 g/mol. Its IUPAC name is 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID59834282
Molecular FormulaC18H10ClF3N4O
Molecular Weight390.75 g/mol
Exact Mass390.05
IUPAC Name6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1cccc(-c2[nH]nc3nc(Oc4ccccc4Cl)ncc23)c1
InChIInChI=1S/C18H10ClF3N4O/c19-13-6-1-2-7-14(13)27-17-23-9-12-15(25-26-16(12)24-17)10-4-3-5-11(8-10)18(20,21)22/h1-9H,(H,23,24,25,26)
InChIKeyYJAGZWLNBDQKPX-UHFFFAOYSA-N
XLogP5.48
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.75
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine (CID 59834282) is 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1cccc(-c2[nH]nc3nc(Oc4ccccc4Cl)ncc23)c1.
What is the InChIKey of 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is YJAGZWLNBDQKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4O/c19-13-6-1-2-7-14(13)27-17-23-9-12-15(25-26-16(12)24-17)10-4-3-5-11(8-10)18(20,21)22/h1-9H,(H,23,24,25,26).
What are the key properties of 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine?
6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 390.75 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).