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

C16H12F3N3O2 — CID 719983

IUPACethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H12F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyDQWUKBFAOSIKEW-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.59
Rot. Bonds3

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

ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 719983) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID719983
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Nameethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C16H12F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyDQWUKBFAOSIKEW-UHFFFAOYSA-N
XLogP3.59
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 719983) is ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.
What is the InChIKey of ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is DQWUKBFAOSIKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 719983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).