1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one

C16H16F3N3O — CID 137203685

IUPAC1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one
SMILESCCC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-2-13(23)11-9-20-22-14(16(17,18)19)8-12(21-15(11)22)10-6-4-3-5-7-10/h3-7,9,12,14,21H,2,8H2,1H3
InChIKeyAULJLXYQURTIOP-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.14
Rot. Bonds3

About 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one

1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one (PubChem CID 137203685) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one
PubChem CID137203685
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one
SMILESCCC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-2-13(23)11-9-20-22-14(16(17,18)19)8-12(21-15(11)22)10-6-4-3-5-7-10/h3-7,9,12,14,21H,2,8H2,1H3
InChIKeyAULJLXYQURTIOP-UHFFFAOYSA-N
XLogP4.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one?
The IUPAC name of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one (CID 137203685) is 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one?
The canonical SMILES for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one is CCC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F.
What is the InChIKey of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one?
The InChIKey is AULJLXYQURTIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-2-13(23)11-9-20-22-14(16(17,18)19)8-12(21-15(11)22)10-6-4-3-5-7-10/h3-7,9,12,14,21H,2,8H2,1H3.
What are the key properties of 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one?
1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one has a molecular weight of 323.32 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]propan-1-one is sourced from PubChem (CID 137203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).