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

C6HCl2F3N4 — CID 76847038

IUPAC4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1[nH]nc2nc(Cl)nc(Cl)c12
InChIInChI=1S/C6HCl2F3N4/c7-3-1-2(6(9,10)11)14-15-4(1)13-5(8)12-3/h(H,12,13,14,15)
InChIKeyAJGYNOJYEZFWBJ-UHFFFAOYSA-N
MW257.00 g/mol
LogP2.68
Rot. Bonds

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

4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 76847038) has the molecular formula C6HCl2F3N4 and a molecular weight of 257.00 g/mol. Its IUPAC name is 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID76847038
Molecular FormulaC6HCl2F3N4
Molecular Weight257.00 g/mol
Exact Mass255.95
IUPAC Name4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1[nH]nc2nc(Cl)nc(Cl)c12
InChIInChI=1S/C6HCl2F3N4/c7-3-1-2(6(9,10)11)14-15-4(1)13-5(8)12-3/h(H,12,13,14,15)
InChIKeyAJGYNOJYEZFWBJ-UHFFFAOYSA-N
XLogP2.68
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.00
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 76847038) is 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1[nH]nc2nc(Cl)nc(Cl)c12.
What is the InChIKey of 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is AJGYNOJYEZFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2F3N4/c7-3-1-2(6(9,10)11)14-15-4(1)13-5(8)12-3/h(H,12,13,14,15).
What are the key properties of 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 257.00 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 76847038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).