prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C11H14FN3O2 — CID 89059550

IUPACprop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(C)OC(=O)N1CCc2[nH]nc(CF)c2C1
InChIInChI=1S/C11H14FN3O2/c1-7(2)17-11(16)15-4-3-9-8(6-15)10(5-12)14-13-9/h1,3-6H2,2H3,(H,13,14)
InChIKeyNJGKOJXAACASML-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.91
Rot. Bonds2

About prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 89059550) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID89059550
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Nameprop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC=C(C)OC(=O)N1CCc2[nH]nc(CF)c2C1
InChIInChI=1S/C11H14FN3O2/c1-7(2)17-11(16)15-4-3-9-8(6-15)10(5-12)14-13-9/h1,3-6H2,2H3,(H,13,14)
InChIKeyNJGKOJXAACASML-UHFFFAOYSA-N
XLogP1.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 89059550) is prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C=C(C)OC(=O)N1CCc2[nH]nc(CF)c2C1.
What is the InChIKey of prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is NJGKOJXAACASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-7(2)17-11(16)15-4-3-9-8(6-15)10(5-12)14-13-9/h1,3-6H2,2H3,(H,13,14).
What are the key properties of prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 89059550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).