ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

C16H12F3N3O3 — CID 13216646

IUPACethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ccn(-c3cccc(C(F)(F)F)c3)n2c1=O
InChIInChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-9-20-13-6-7-21(22(13)14(12)23)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3
InChIKeyDKDYFPVYCMCWIY-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.68
Rot. Bonds3

About ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 13216646) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID13216646
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Nameethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2ccn(-c3cccc(C(F)(F)F)c3)n2c1=O
InChIInChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-9-20-13-6-7-21(22(13)14(12)23)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3
InChIKeyDKDYFPVYCMCWIY-UHFFFAOYSA-N
XLogP2.68
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 13216646) is ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2ccn(-c3cccc(C(F)(F)F)c3)n2c1=O.
What is the InChIKey of ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is DKDYFPVYCMCWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c1-2-25-15(24)12-9-20-13-6-7-21(22(13)14(12)23)11-5-3-4-10(8-11)16(17,18)19/h3-9H,2H2,1H3.
What are the key properties of ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 351.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 13216646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).