ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H12F3N3O3 — CID 66974750

IUPACethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-13(16(17,18)19)21-22-11(23)8-10(20-14(12)22)9-6-4-3-5-7-9/h3-8,21H,2H2,1H3
InChIKeyBEKSEBVQOYLWTI-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.89
Rot. Bonds3

About ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 66974750) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID66974750
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Nameethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-13(16(17,18)19)21-22-11(23)8-10(20-14(12)22)9-6-4-3-5-7-9/h3-8,21H,2H2,1H3
InChIKeyBEKSEBVQOYLWTI-UHFFFAOYSA-N
XLogP2.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 66974750) is ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]n2c(=O)cc(-c3ccccc3)nc12.
What is the InChIKey of ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BEKSEBVQOYLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-13(16(17,18)19)21-22-11(23)8-10(20-14(12)22)9-6-4-3-5-7-9/h3-8,21H,2H2,1H3.
What are the key properties of ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 351.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-5-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 66974750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).