5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine

C16H12FN3O — CID 68606201

IUPAC5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(OCC#Cc3ccccc3F)ccn2n1
InChIInChI=1S/C16H12FN3O/c1-12-11-15-18-16(8-9-20(15)19-12)21-10-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-9,11H,10H2,1H3
InChIKeyYOFGBVLIFSSJKV-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.61
Rot. Bonds2

About 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine

5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 68606201) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID68606201
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(OCC#Cc3ccccc3F)ccn2n1
InChIInChI=1S/C16H12FN3O/c1-12-11-15-18-16(8-9-20(15)19-12)21-10-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-9,11H,10H2,1H3
InChIKeyYOFGBVLIFSSJKV-UHFFFAOYSA-N
XLogP2.61
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine (CID 68606201) is 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine is Cc1cc2nc(OCC#Cc3ccccc3F)ccn2n1.
What is the InChIKey of 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is YOFGBVLIFSSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-12-11-15-18-16(8-9-20(15)19-12)21-10-4-6-13-5-2-3-7-14(13)17/h2-3,5,7-9,11H,10H2,1H3.
What are the key properties of 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine?
5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 281.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-fluorophenyl)prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68606201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).