methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate

C10H10F2N4O2 — CID 135122894

IUPACmethyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ncc2cn(CC(C)(F)F)nc2n1
InChIInChI=1S/C10H10F2N4O2/c1-10(11,12)5-16-4-6-3-13-8(9(17)18-2)14-7(6)15-16/h3-4H,5H2,1-2H3
InChIKeyXRYMPRDLIFHEEL-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.27
Rot. Bonds3

About methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate

methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 135122894) has the molecular formula C10H10F2N4O2 and a molecular weight of 256.21 g/mol. Its IUPAC name is methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID135122894
Molecular FormulaC10H10F2N4O2
Molecular Weight256.21 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1ncc2cn(CC(C)(F)F)nc2n1
InChIInChI=1S/C10H10F2N4O2/c1-10(11,12)5-16-4-6-3-13-8(9(17)18-2)14-7(6)15-16/h3-4H,5H2,1-2H3
InChIKeyXRYMPRDLIFHEEL-UHFFFAOYSA-N
XLogP1.27
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate (CID 135122894) is methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate is COC(=O)c1ncc2cn(CC(C)(F)F)nc2n1.
What is the InChIKey of methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is XRYMPRDLIFHEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N4O2/c1-10(11,12)5-16-4-6-3-13-8(9(17)18-2)14-7(6)15-16/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate?
methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 256.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-difluoropropyl)pyrazolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).