N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C12H8F3N5 — CID 175738777

IUPACN-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESFC(F)(F)c1ccc(Nc2[nH]nc3ncncc23)cc1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)18-11-9-5-16-6-17-10(9)19-20-11/h1-6H,(H2,16,17,18,19,20)
InChIKeyDBYVHQCRUZBBPN-UHFFFAOYSA-N
MW279.23 g/mol
LogP3.12
Rot. Bonds2

About N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 175738777) has the molecular formula C12H8F3N5 and a molecular weight of 279.23 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID175738777
Molecular FormulaC12H8F3N5
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC NameN-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESFC(F)(F)c1ccc(Nc2[nH]nc3ncncc23)cc1
InChIInChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)18-11-9-5-16-6-17-10(9)19-20-11/h1-6H,(H2,16,17,18,19,20)
InChIKeyDBYVHQCRUZBBPN-UHFFFAOYSA-N
XLogP3.12
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 175738777) is N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is FC(F)(F)c1ccc(Nc2[nH]nc3ncncc23)cc1.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is DBYVHQCRUZBBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5/c13-12(14,15)7-1-3-8(4-2-7)18-11-9-5-16-6-17-10(9)19-20-11/h1-6H,(H2,16,17,18,19,20).
What are the key properties of N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 279.23 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 175738777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).