tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C17H20FN3O2 — CID 118071101

IUPACtert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)20-7-8-21-14(11-20)10-15(19-21)12-5-4-6-13(18)9-12/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyUUIJVVVAUHPCIT-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.44
Rot. Bonds1

About tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118071101) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118071101
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nametert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3cccc(F)c3)cc2C1
InChIInChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)20-7-8-21-14(11-20)10-15(19-21)12-5-4-6-13(18)9-12/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyUUIJVVVAUHPCIT-UHFFFAOYSA-N
XLogP3.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118071101) is tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3cccc(F)c3)cc2C1.
What is the InChIKey of tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is UUIJVVVAUHPCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(2,3)23-16(22)20-7-8-21-14(11-20)10-15(19-21)12-5-4-6-13(18)9-12/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118071101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).