tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate

C19H25N5O4 — CID 91594343

IUPACtert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate
SMILESCC(Cn1ncc2ccc3c(c21)CC(OCC(=O)OC(C)(C)C)CO3)N=[N+]=[N-]
InChIInChI=1S/C19H25N5O4/c1-12(22-23-20)9-24-18-13(8-21-24)5-6-16-15(18)7-14(10-27-16)26-11-17(25)28-19(2,3)4/h5-6,8,12,14H,7,9-11H2,1-4H3
InChIKeyGGPVRIBLAWXCER-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate

tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate (PubChem CID 91594343) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate
PubChem CID91594343
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate
SMILESCC(Cn1ncc2ccc3c(c21)CC(OCC(=O)OC(C)(C)C)CO3)N=[N+]=[N-]
InChIInChI=1S/C19H25N5O4/c1-12(22-23-20)9-24-18-13(8-21-24)5-6-16-15(18)7-14(10-27-16)26-11-17(25)28-19(2,3)4/h5-6,8,12,14H,7,9-11H2,1-4H3
InChIKeyGGPVRIBLAWXCER-UHFFFAOYSA-N
XLogP3.40
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate (CID 91594343) is tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate is CC(Cn1ncc2ccc3c(c21)CC(OCC(=O)OC(C)(C)C)CO3)N=[N+]=[N-].
What is the InChIKey of tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate?
The InChIKey is GGPVRIBLAWXCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-12(22-23-20)9-24-18-13(8-21-24)5-6-16-15(18)7-14(10-27-16)26-11-17(25)28-19(2,3)4/h5-6,8,12,14H,7,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate?
tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate has a molecular weight of 387.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(2-azidopropyl)-8,9-dihydro-7H-pyrano[2,3-g]indazol-8-yl]oxy]acetate is sourced from PubChem (CID 91594343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).