4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

C13H11F3N4O — CID 102132808

IUPAC4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESC#CC(C)Oc1cc(-n2nc(C(F)(F)F)cc2C)ncn1
InChIInChI=1S/C13H11F3N4O/c1-4-9(3)21-12-6-11(17-7-18-12)20-8(2)5-10(19-20)13(14,15)16/h1,5-7,9H,2-3H3
InChIKeyPYJPHUZODCTUHJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.39
Rot. Bonds3

About 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine

4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (PubChem CID 102132808) has the molecular formula C13H11F3N4O and a molecular weight of 296.25 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
PubChem CID102132808
Molecular FormulaC13H11F3N4O
Molecular Weight296.25 g/mol
Exact Mass296.09
IUPAC Name4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
SMILESC#CC(C)Oc1cc(-n2nc(C(F)(F)F)cc2C)ncn1
InChIInChI=1S/C13H11F3N4O/c1-4-9(3)21-12-6-11(17-7-18-12)20-8(2)5-10(19-20)13(14,15)16/h1,5-7,9H,2-3H3
InChIKeyPYJPHUZODCTUHJ-UHFFFAOYSA-N
XLogP2.39
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.39
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-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine (CID 102132808) is 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is C#CC(C)Oc1cc(-n2nc(C(F)(F)F)cc2C)ncn1.
What is the InChIKey of 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is PYJPHUZODCTUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O/c1-4-9(3)21-12-6-11(17-7-18-12)20-8(2)5-10(19-20)13(14,15)16/h1,5-7,9H,2-3H3.
What are the key properties of 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine?
4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 296.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxy-6-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 102132808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).