methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate

C17H15F3N4O3 — CID 137106411

IUPACmethyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C17H15F3N4O3/c1-8(10-4-6-11(7-5-10)17(18,19)20)24-14-12(13(23-24)16(26)27-3)15(25)22-9(2)21-14/h4-8H,1-3H3,(H,21,22,25)
InChIKeyFAIOKYJOPGEJBT-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.84
Rot. Bonds3

About methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate

methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 137106411) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID137106411
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Namemethyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C17H15F3N4O3/c1-8(10-4-6-11(7-5-10)17(18,19)20)24-14-12(13(23-24)16(26)27-3)15(25)22-9(2)21-14/h4-8H,1-3H3,(H,21,22,25)
InChIKeyFAIOKYJOPGEJBT-UHFFFAOYSA-N
XLogP2.84
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate (CID 137106411) is methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate is COC(=O)c1nn(C(C)c2ccc(C(F)(F)F)cc2)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is FAIOKYJOPGEJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-8(10-4-6-11(7-5-10)17(18,19)20)24-14-12(13(23-24)16(26)27-3)15(25)22-9(2)21-14/h4-8H,1-3H3,(H,21,22,25).
What are the key properties of methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate?
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 380.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 137106411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).