tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C17H20FN3O2 — CID 57364151

IUPACtert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-9-8-14-13(10-21)15(20-19-14)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyVBFZGFFAMGHBAF-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 57364151) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID57364151
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nametert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-9-8-14-13(10-21)15(20-19-14)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyVBFZGFFAMGHBAF-UHFFFAOYSA-N
XLogP3.51
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 57364151) is tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is VBFZGFFAMGHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)21-9-8-14-13(10-21)15(20-19-14)11-4-6-12(18)7-5-11/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 57364151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).