1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

C13H6F6N4 — CID 11232823

IUPAC1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C(F)(F)F)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C13H6F6N4/c14-12(15,16)9-8-6-20-23(7-4-2-1-3-5-7)10(8)22-11(21-9)13(17,18)19/h1-6H
InChIKeyLWCIZNXGQLZAKT-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.85
Rot. Bonds1

About 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine

1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 11232823) has the molecular formula C13H6F6N4 and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID11232823
Molecular FormulaC13H6F6N4
Molecular Weight332.21 g/mol
Exact Mass332.05
IUPAC Name1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1nc(C(F)(F)F)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C13H6F6N4/c14-12(15,16)9-8-6-20-23(7-4-2-1-3-5-7)10(8)22-11(21-9)13(17,18)19/h1-6H
InChIKeyLWCIZNXGQLZAKT-UHFFFAOYSA-N
XLogP3.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-phenyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 8009255
4-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 8009259
10-phenyl-7-(trifluoromethyl)-3,4,5,6,8,10,11-heptazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 8009264
6-tert-butyl-1-phenyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 42805374
5-(4-bromophenyl)-1-phenyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 11562543
1-phenyl-5-(trifluoromethyl)pyrazol-4-amine
CID 42609359
1-phenyl-3-(trifluoromethyl)pyrazolo[5,4-b]quinolin-6-amine
CID 72942331
5-(4-fluorophenyl)-6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 122190733
6-(2-fluorophenyl)-5-(4-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1068283
6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1235469
1,6-bis(4-fluorophenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29090924
6-methyl-5-[(4-methylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 23905910

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine (CID 11232823) is 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1nc(C(F)(F)F)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is LWCIZNXGQLZAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N4/c14-12(15,16)9-8-6-20-23(7-4-2-1-3-5-7)10(8)22-11(21-9)13(17,18)19/h1-6H.
What are the key properties of 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine?
1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 332.21 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11232823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).