tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate

C15H17N3O2 — CID 141458041

IUPACtert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=C(CC3=CN=NC3=C2)C1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-5-4-10-7-13-11(8-16-17-13)6-12(10)9-18/h4-5,7-8H,6,9H2,1-3H3
InChIKeyMTVWHRHDIXEAOU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.68
Rot. Bonds

About tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate

tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate (PubChem CID 141458041) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate
PubChem CID141458041
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nametert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC2=C(CC3=CN=NC3=C2)C1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-5-4-10-7-13-11(8-16-17-13)6-12(10)9-18/h4-5,7-8H,6,9H2,1-3H3
InChIKeyMTVWHRHDIXEAOU-UHFFFAOYSA-N
XLogP3.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate (CID 141458041) is tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1C=CC2=C(CC3=CN=NC3=C2)C1.
What is the InChIKey of tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate?
The InChIKey is MTVWHRHDIXEAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2,3)20-14(19)18-5-4-10-7-13-11(8-16-17-13)6-12(10)9-18/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate?
tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dihydropyrazolo[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 141458041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).