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

C6H2ClF3N4 — CID 76847045

IUPAC4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C6H2ClF3N4/c7-4-2-3(6(8,9)10)13-14-5(2)12-1-11-4/h1H,(H,11,12,13,14)
InChIKeyTZDRIBGTCKCOTP-UHFFFAOYSA-N
MW222.56 g/mol
LogP2.03
Rot. Bonds

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

4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 76847045) has the molecular formula C6H2ClF3N4 and a molecular weight of 222.56 g/mol. Its IUPAC name is 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID76847045
Molecular FormulaC6H2ClF3N4
Molecular Weight222.56 g/mol
Exact Mass221.99
IUPAC Name4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESFC(F)(F)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C6H2ClF3N4/c7-4-2-3(6(8,9)10)13-14-5(2)12-1-11-4/h1H,(H,11,12,13,14)
InChIKeyTZDRIBGTCKCOTP-UHFFFAOYSA-N
XLogP2.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine (CID 76847045) is 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is FC(F)(F)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is TZDRIBGTCKCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClF3N4/c7-4-2-3(6(8,9)10)13-14-5(2)12-1-11-4/h1H,(H,11,12,13,14).
What are the key properties of 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine?
4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 222.56 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 76847045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).