[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid

C22H22BN3O3 — CID 166610816

IUPAC[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
SMILESCCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C22H22BN3O3/c1-2-29-22-15(8-5-9-17(22)23(27)28)21-14-7-4-3-6-13(14)20-16-12-24-26-18(16)10-11-19(20)25-21/h5,8-12,27-28H,2-4,6-7H2,1H3,(H,24,26)
InChIKeyVEWZSOMROAFXJK-UHFFFAOYSA-N
MW387.25 g/mol
LogP2.74
Rot. Bonds4

About [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid

[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid (PubChem CID 166610816) has the molecular formula C22H22BN3O3 and a molecular weight of 387.25 g/mol. Its IUPAC name is [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
PubChem CID166610816
Molecular FormulaC22H22BN3O3
Molecular Weight387.25 g/mol
Exact Mass387.18
IUPAC Name[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid
SMILESCCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C22H22BN3O3/c1-2-29-22-15(8-5-9-17(22)23(27)28)21-14-7-4-3-6-13(14)20-16-12-24-26-18(16)10-11-19(20)25-21/h5,8-12,27-28H,2-4,6-7H2,1H3,(H,24,26)
InChIKeyVEWZSOMROAFXJK-UHFFFAOYSA-N
XLogP2.74
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The IUPAC name of [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid (CID 166610816) is [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid.
What is the SMILES notation for [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The canonical SMILES for [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid is CCOc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
The InChIKey is VEWZSOMROAFXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN3O3/c1-2-29-22-15(8-5-9-17(22)23(27)28)21-14-7-4-3-6-13(14)20-16-12-24-26-18(16)10-11-19(20)25-21/h5,8-12,27-28H,2-4,6-7H2,1H3,(H,24,26).
What are the key properties of [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid?
[2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid has a molecular weight of 387.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-3-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenyl]boronic acid is sourced from PubChem (CID 166610816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).