3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine

C11H13F3N4 — CID 63784043

IUPAC3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine
SMILESCc1cc2ncc(CNCCC(F)(F)F)cn2n1
InChIInChI=1S/C11H13F3N4/c1-8-4-10-16-6-9(7-18(10)17-8)5-15-3-2-11(12,13)14/h4,6-7,15H,2-3,5H2,1H3
InChIKeyWCMMZERCXFLZLO-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.08
Rot. Bonds4

About 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine (PubChem CID 63784043) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine
PubChem CID63784043
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine
SMILESCc1cc2ncc(CNCCC(F)(F)F)cn2n1
InChIInChI=1S/C11H13F3N4/c1-8-4-10-16-6-9(7-18(10)17-8)5-15-3-2-11(12,13)14/h4,6-7,15H,2-3,5H2,1H3
InChIKeyWCMMZERCXFLZLO-UHFFFAOYSA-N
XLogP2.08
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.08
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 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine (CID 63784043) is 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine is Cc1cc2ncc(CNCCC(F)(F)F)cn2n1.
What is the InChIKey of 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine?
The InChIKey is WCMMZERCXFLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4/c1-8-4-10-16-6-9(7-18(10)17-8)5-15-3-2-11(12,13)14/h4,6-7,15H,2-3,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine has a molecular weight of 258.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 63784043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).