5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H19FN6O — CID 156907779

IUPAC5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(-n3cccn3)cc2F)NC2NCNN2C1=O
InChIInChI=1S/C17H19FN6O/c1-10(2)14-15(22-17-19-9-21-24(17)16(14)25)12-5-4-11(8-13(12)18)23-7-3-6-20-23/h3-8,10,17,19,21-22H,9H2,1-2H3
InChIKeyICFWLBIXNORPMT-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.16
Rot. Bonds3

About 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 156907779) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID156907779
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)C1=C(c2ccc(-n3cccn3)cc2F)NC2NCNN2C1=O
InChIInChI=1S/C17H19FN6O/c1-10(2)14-15(22-17-19-9-21-24(17)16(14)25)12-5-4-11(8-13(12)18)23-7-3-6-20-23/h3-8,10,17,19,21-22H,9H2,1-2H3
InChIKeyICFWLBIXNORPMT-UHFFFAOYSA-N
XLogP1.16
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 156907779) is 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)C1=C(c2ccc(-n3cccn3)cc2F)NC2NCNN2C1=O.
What is the InChIKey of 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ICFWLBIXNORPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O/c1-10(2)14-15(22-17-19-9-21-24(17)16(14)25)12-5-4-11(8-13(12)18)23-7-3-6-20-23/h3-8,10,17,19,21-22H,9H2,1-2H3.
What are the key properties of 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 342.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-pyrazol-1-ylphenyl)-6-propan-2-yl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 156907779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).