4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine

C12H15F3N4 — CID 79039075

IUPAC4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine
SMILESCc1cc2ncc(CNCCCC(F)(F)F)cn2n1
InChIInChI=1S/C12H15F3N4/c1-9-5-11-17-7-10(8-19(11)18-9)6-16-4-2-3-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3
InChIKeyJEUIGWYVSGHRLE-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.47
Rot. Bonds5

About 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine (PubChem CID 79039075) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine
PubChem CID79039075
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine
SMILESCc1cc2ncc(CNCCCC(F)(F)F)cn2n1
InChIInChI=1S/C12H15F3N4/c1-9-5-11-17-7-10(8-19(11)18-9)6-16-4-2-3-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3
InChIKeyJEUIGWYVSGHRLE-UHFFFAOYSA-N
XLogP2.47
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine (CID 79039075) is 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine is Cc1cc2ncc(CNCCCC(F)(F)F)cn2n1.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine?
The InChIKey is JEUIGWYVSGHRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4/c1-9-5-11-17-7-10(8-19(11)18-9)6-16-4-2-3-12(13,14)15/h5,7-8,16H,2-4,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine has a molecular weight of 272.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]butan-1-amine is sourced from PubChem (CID 79039075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).