4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine

C12H9F3N4O — CID 122375482

IUPAC4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCC#CCOc1cc(-n2nccc2C(F)(F)F)ncn1
InChIInChI=1S/C12H9F3N4O/c1-2-3-6-20-11-7-10(16-8-17-11)19-9(4-5-18-19)12(13,14)15/h4-5,7-8H,6H2,1H3
InChIKeyLHDKAQCPXQWDJL-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.08
Rot. Bonds3

About 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine

4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine (PubChem CID 122375482) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine
PubChem CID122375482
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESCC#CCOc1cc(-n2nccc2C(F)(F)F)ncn1
InChIInChI=1S/C12H9F3N4O/c1-2-3-6-20-11-7-10(16-8-17-11)19-9(4-5-18-19)12(13,14)15/h4-5,7-8H,6H2,1H3
InChIKeyLHDKAQCPXQWDJL-UHFFFAOYSA-N
XLogP2.08
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine (CID 122375482) is 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine is CC#CCOc1cc(-n2nccc2C(F)(F)F)ncn1.
What is the InChIKey of 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is LHDKAQCPXQWDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c1-2-3-6-20-11-7-10(16-8-17-11)19-9(4-5-18-19)12(13,14)15/h4-5,7-8H,6H2,1H3.
What are the key properties of 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 282.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-6-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 122375482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).