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

C16H19F3N4O2 — CID 54416850

IUPACprop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCCC(F)(F)F)c1N
InChIInChI=1S/C16H19F3N4O2/c1-3-8-25-15(24)12-10(2)22-14-11(13(12)20)9-21-23(14)7-5-4-6-16(17,18)19/h3,9H,1,4-8H2,2H3,(H2,20,22)
InChIKeyVYBGCYFLYIWKMO-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.40
Rot. Bonds7

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

prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 54416850) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID54416850
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Nameprop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCCC(F)(F)F)c1N
InChIInChI=1S/C16H19F3N4O2/c1-3-8-25-15(24)12-10(2)22-14-11(13(12)20)9-21-23(14)7-5-4-6-16(17,18)19/h3,9H,1,4-8H2,2H3,(H2,20,22)
InChIKeyVYBGCYFLYIWKMO-UHFFFAOYSA-N
XLogP3.40
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 54416850) is prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate is C=CCOC(=O)c1c(C)nc2c(cnn2CCCCC(F)(F)F)c1N.
What is the InChIKey of prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VYBGCYFLYIWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-3-8-25-15(24)12-10(2)22-14-11(13(12)20)9-21-23(14)7-5-4-6-16(17,18)19/h3,9H,1,4-8H2,2H3,(H2,20,22).
What are the key properties of prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate?
prop-2-enyl 4-amino-6-methyl-1-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 356.35 g/mol, XLogP of 3.40, 7 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-(5,5,5-trifluoropentyl)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 54416850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).