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

C14H11F3N4 — CID 63783538

IUPAC2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline
SMILESCc1cc2ncc(CNc3cc(F)c(F)cc3F)cn2n1
InChIInChI=1S/C14H11F3N4/c1-8-2-14-19-6-9(7-21(14)20-8)5-18-13-4-11(16)10(15)3-12(13)17/h2-4,6-7,18H,5H2,1H3
InChIKeyCQSMJLGZIQOVNJ-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.07
Rot. Bonds3

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

2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline (PubChem CID 63783538) has the molecular formula C14H11F3N4 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline
PubChem CID63783538
Molecular FormulaC14H11F3N4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Name2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline
SMILESCc1cc2ncc(CNc3cc(F)c(F)cc3F)cn2n1
InChIInChI=1S/C14H11F3N4/c1-8-2-14-19-6-9(7-21(14)20-8)5-18-13-4-11(16)10(15)3-12(13)17/h2-4,6-7,18H,5H2,1H3
InChIKeyCQSMJLGZIQOVNJ-UHFFFAOYSA-N
XLogP3.07
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline?
The IUPAC name of 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline (CID 63783538) is 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline?
The canonical SMILES for 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline is Cc1cc2ncc(CNc3cc(F)c(F)cc3F)cn2n1.
What is the InChIKey of 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline?
The InChIKey is CQSMJLGZIQOVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4/c1-8-2-14-19-6-9(7-21(14)20-8)5-18-13-4-11(16)10(15)3-12(13)17/h2-4,6-7,18H,5H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline?
2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline has a molecular weight of 292.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]aniline is sourced from PubChem (CID 63783538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).