tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate

C25H26FN5O2 — CID 69256412

IUPACtert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)30-12-10-29(11-13-30)22-14-17-15-28-31(19-6-4-18(26)5-7-19)23(17)20-8-9-27-16-21(20)22/h4-9,14-16H,10-13H2,1-3H3
InChIKeyPOJXOPDCCXLLFO-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate (PubChem CID 69256412) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate
PubChem CID69256412
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Nametert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1
InChIInChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)30-12-10-29(11-13-30)22-14-17-15-28-31(19-6-4-18(26)5-7-19)23(17)20-8-9-27-16-21(20)22/h4-9,14-16H,10-13H2,1-3H3
InChIKeyPOJXOPDCCXLLFO-UHFFFAOYSA-N
XLogP4.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate (CID 69256412) is tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate?
The InChIKey is POJXOPDCCXLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-25(2,3)33-24(32)30-12-10-29(11-13-30)22-14-17-15-28-31(19-6-4-18(26)5-7-19)23(17)20-8-9-27-16-21(20)22/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69256412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).