4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

C8H4Cl2F4N4 — CID 91927313

IUPAC4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(C(F)(F)Cl)nc(C(F)(F)Cl)c12
InChIInChI=1S/C8H4Cl2F4N4/c1-2-3-4(7(9,11)12)15-6(8(10,13)14)16-5(3)18-17-2/h1H3,(H,15,16,17,18)
InChIKeyOLVXHQHAEGRISA-UHFFFAOYSA-N
MW303.05 g/mol
LogP3.24
Rot. Bonds2

About 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 91927313) has the molecular formula C8H4Cl2F4N4 and a molecular weight of 303.05 g/mol. Its IUPAC name is 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID91927313
Molecular FormulaC8H4Cl2F4N4
Molecular Weight303.05 g/mol
Exact Mass301.97
IUPAC Name4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(C(F)(F)Cl)nc(C(F)(F)Cl)c12
InChIInChI=1S/C8H4Cl2F4N4/c1-2-3-4(7(9,11)12)15-6(8(10,13)14)16-5(3)18-17-2/h1H3,(H,15,16,17,18)
InChIKeyOLVXHQHAEGRISA-UHFFFAOYSA-N
XLogP3.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.05
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (CID 91927313) is 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is Cc1[nH]nc2nc(C(F)(F)Cl)nc(C(F)(F)Cl)c12.
What is the InChIKey of 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is OLVXHQHAEGRISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F4N4/c1-2-3-4(7(9,11)12)15-6(8(10,13)14)16-5(3)18-17-2/h1H3,(H,15,16,17,18).
What are the key properties of 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 303.05 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[chloro(difluoro)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 91927313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).