1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine

C13H15F2N7O — CID 168752208

IUPAC1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESCC(C)(C)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C13H15F2N7O/c1-13(2,3)22-11-7(5-17-22)16-6-9(19-11)18-8-4-10(21-20-8)23-12(14)15/h4-6,12H,1-3H3,(H2,18,19,20,21)
InChIKeyVIWJQADBHNBIAT-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.65
Rot. Bonds4

About 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine

1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine (PubChem CID 168752208) has the molecular formula C13H15F2N7O and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine
PubChem CID168752208
Molecular FormulaC13H15F2N7O
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine
SMILESCC(C)(C)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21
InChIInChI=1S/C13H15F2N7O/c1-13(2,3)22-11-7(5-17-22)16-6-9(19-11)18-8-4-10(21-20-8)23-12(14)15/h4-6,12H,1-3H3,(H2,18,19,20,21)
InChIKeyVIWJQADBHNBIAT-UHFFFAOYSA-N
XLogP2.65
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine?
The IUPAC name of 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine (CID 168752208) is 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine.
What is the SMILES notation for 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine?
The canonical SMILES for 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine is CC(C)(C)n1ncc2ncc(Nc3cc(OC(F)F)n[nH]3)nc21.
What is the InChIKey of 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine?
The InChIKey is VIWJQADBHNBIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N7O/c1-13(2,3)22-11-7(5-17-22)16-6-9(19-11)18-8-4-10(21-20-8)23-12(14)15/h4-6,12H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine?
1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine has a molecular weight of 323.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(difluoromethoxy)-1H-pyrazol-5-yl]pyrazolo[3,4-b]pyrazin-6-amine is sourced from PubChem (CID 168752208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).