1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

C12H15F3N4O — CID 82712401

IUPAC1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc2ncc(C(C)NOCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C12H15F3N4O/c1-7-4-11-16-5-10(9(3)19(11)17-7)8(2)18-20-6-12(13,14)15/h4-5,8,18H,6H2,1-3H3
InChIKeyMNQUHXXMFLNEQY-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.49
Rot. Bonds4

About 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82712401) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82712401
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc2ncc(C(C)NOCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C12H15F3N4O/c1-7-4-11-16-5-10(9(3)19(11)17-7)8(2)18-20-6-12(13,14)15/h4-5,8,18H,6H2,1-3H3
InChIKeyMNQUHXXMFLNEQY-UHFFFAOYSA-N
XLogP2.49
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82712401) is 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is Cc1cc2ncc(C(C)NOCC(F)(F)F)c(C)n2n1.
What is the InChIKey of 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is MNQUHXXMFLNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-7-4-11-16-5-10(9(3)19(11)17-7)8(2)18-20-6-12(13,14)15/h4-5,8,18H,6H2,1-3H3.
What are the key properties of 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 288.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82712401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).