4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine

C12H6ClF3N4O — CID 71377348

IUPAC4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)Oc1cccc(-n2ncc3c(Cl)ncnc32)c1
InChIInChI=1S/C12H6ClF3N4O/c13-10-9-5-19-20(11(9)18-6-17-10)7-2-1-3-8(4-7)21-12(14,15)16/h1-6H
InChIKeyCJQKVIZVCUVGDX-UHFFFAOYSA-N
MW314.65 g/mol
LogP3.37
Rot. Bonds2

About 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine

4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 71377348) has the molecular formula C12H6ClF3N4O and a molecular weight of 314.65 g/mol. Its IUPAC name is 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
PubChem CID71377348
Molecular FormulaC12H6ClF3N4O
Molecular Weight314.65 g/mol
Exact Mass314.02
IUPAC Name4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)Oc1cccc(-n2ncc3c(Cl)ncnc32)c1
InChIInChI=1S/C12H6ClF3N4O/c13-10-9-5-19-20(11(9)18-6-17-10)7-2-1-3-8(4-7)21-12(14,15)16/h1-6H
InChIKeyCJQKVIZVCUVGDX-UHFFFAOYSA-N
XLogP3.37
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine (CID 71377348) is 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine is FC(F)(F)Oc1cccc(-n2ncc3c(Cl)ncnc32)c1.
What is the InChIKey of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is CJQKVIZVCUVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4O/c13-10-9-5-19-20(11(9)18-6-17-10)7-2-1-3-8(4-7)21-12(14,15)16/h1-6H.
What are the key properties of 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 314.65 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 71377348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).