[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate

C16H9F6N3O3 — CID 90307455

IUPAC[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1)C(F)(F)F
InChIInChI=1S/C16H9F6N3O3/c17-15(18,19)12-11(8-4-2-1-3-5-8)13-23-9(6-10(26)25(13)24-12)7-28-14(27)16(20,21)22/h1-6,24H,7H2
InChIKeyQPLAAKLJTRGXJT-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.31
Rot. Bonds3

About [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate

[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 90307455) has the molecular formula C16H9F6N3O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
PubChem CID90307455
Molecular FormulaC16H9F6N3O3
Molecular Weight405.25 g/mol
Exact Mass405.05
IUPAC Name[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1)C(F)(F)F
InChIInChI=1S/C16H9F6N3O3/c17-15(18,19)12-11(8-4-2-1-3-5-8)13-23-9(6-10(26)25(13)24-12)7-28-14(27)16(20,21)22/h1-6,24H,7H2
InChIKeyQPLAAKLJTRGXJT-UHFFFAOYSA-N
XLogP3.31
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate (CID 90307455) is [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate is O=C(OCc1cc(=O)n2[nH]c(C(F)(F)F)c(-c3ccccc3)c2n1)C(F)(F)F.
What is the InChIKey of [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is QPLAAKLJTRGXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F6N3O3/c17-15(18,19)12-11(8-4-2-1-3-5-8)13-23-9(6-10(26)25(13)24-12)7-28-14(27)16(20,21)22/h1-6,24H,7H2.
What are the key properties of [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate?
[7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 405.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-5-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 90307455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).