ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

C17H14F3N3O2 — CID 977772

IUPACethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-21-15-13(11-7-5-4-6-8-11)14(17(18,19)20)22-23(15)10(12)2/h4-9H,3H2,1-2H3
InChIKeyFSHFTTJPMIWZGJ-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.90
Rot. Bonds3

About ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 977772) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID977772
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Nameethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C
InChIInChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-21-15-13(11-7-5-4-6-8-11)14(17(18,19)20)22-23(15)10(12)2/h4-9H,3H2,1-2H3
InChIKeyFSHFTTJPMIWZGJ-UHFFFAOYSA-N
XLogP3.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 977772) is ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C.
What is the InChIKey of ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is FSHFTTJPMIWZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-3-25-16(24)12-9-21-15-13(11-7-5-4-6-8-11)14(17(18,19)20)22-23(15)10(12)2/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 977772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).