1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C12H8F3N5 — CID 24873855

IUPAC1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)20-11-9(5-19-20)10(16)17-6-18-11/h1-6H,(H2,16,17,18)
InChIKeyMYECSPHUVIVQPI-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.42
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24873855) has the molecular formula C12H8F3N5 and a molecular weight of 279.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24873855
Molecular FormulaC12H8F3N5
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)20-11-9(5-19-20)10(16)17-6-18-11/h1-6H,(H2,16,17,18)
InChIKeyMYECSPHUVIVQPI-UHFFFAOYSA-N
XLogP2.42
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 24873855) is 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MYECSPHUVIVQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)20-11-9(5-19-20)10(16)17-6-18-11/h1-6H,(H2,16,17,18).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 279.23 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24873855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).