ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C11H12F3N3O3 — CID 135600420

IUPACethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3
InChIKeyOPQPIMKCRKQHCQ-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.27
Rot. Bonds2

About ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135600420) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135600420
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Nameethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3
InChIKeyOPQPIMKCRKQHCQ-UHFFFAOYSA-N
XLogP1.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135600420) is ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=CNc2cc(C)nn2C1(O)C(F)(F)F.
What is the InChIKey of ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OPQPIMKCRKQHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 291.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135600420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).