prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate

C15H17F3N4O2 — CID 54104353

IUPACprop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCC(F)(F)F)c1N
InChIInChI=1S/C15H17F3N4O2/c1-3-7-24-14(23)11-9(2)21-13-10(12(11)19)8-20-22(13)6-4-5-15(16,17)18/h3,8H,1,4-7H2,2H3,(H2,19,21)
InChIKeyNCRMFQPVNLAYRI-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.01
Rot. Bonds6

About prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate

prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 54104353) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID54104353
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Nameprop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCC(F)(F)F)c1N
InChIInChI=1S/C15H17F3N4O2/c1-3-7-24-14(23)11-9(2)21-13-10(12(11)19)8-20-22(13)6-4-5-15(16,17)18/h3,8H,1,4-7H2,2H3,(H2,19,21)
InChIKeyNCRMFQPVNLAYRI-UHFFFAOYSA-N
XLogP3.01
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 54104353) is prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate is C=CCOC(=O)c1c(C)nc2c(cnn2CCCC(F)(F)F)c1N.
What is the InChIKey of prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NCRMFQPVNLAYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-3-7-24-14(23)11-9(2)21-13-10(12(11)19)8-20-22(13)6-4-5-15(16,17)18/h3,8H,1,4-7H2,2H3,(H2,19,21).
What are the key properties of prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-amino-6-methyl-1-(4,4,4-trifluorobutyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54104353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).