1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C16H11ClF3N3O — CID 21379629

IUPAC1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C16H11ClF3N3O/c1-8-12(9(2)24)7-21-15-13(10-3-5-11(17)6-4-10)14(16(18,19)20)22-23(8)15/h3-7H,1-2H3
InChIKeyFMRBSVLFNZCOHL-UHFFFAOYSA-N
MW353.73 g/mol
LogP4.58
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 21379629) has the molecular formula C16H11ClF3N3O and a molecular weight of 353.73 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID21379629
Molecular FormulaC16H11ClF3N3O
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C16H11ClF3N3O/c1-8-12(9(2)24)7-21-15-13(10-3-5-11(17)6-4-10)14(16(18,19)20)22-23(8)15/h3-7H,1-2H3
InChIKeyFMRBSVLFNZCOHL-UHFFFAOYSA-N
XLogP4.58
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 21379629) is 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c1C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is FMRBSVLFNZCOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O/c1-8-12(9(2)24)7-21-15-13(10-3-5-11(17)6-4-10)14(16(18,19)20)22-23(8)15/h3-7H,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 353.73 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-7-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 21379629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).