[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid

C12H14BN3O2 — CID 155713956

IUPAC[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CCCc3cnccc32)c1
InChIInChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)12-3-1-2-9-6-14-5-4-11(9)12/h4-8,12,17-18H,1-3H2
InChIKeyNRIOZGSCBHNTBA-UHFFFAOYSA-N
MW243.08 g/mol
LogP-0.12
Rot. Bonds2

About [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid

[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid (PubChem CID 155713956) has the molecular formula C12H14BN3O2 and a molecular weight of 243.08 g/mol. Its IUPAC name is [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid
PubChem CID155713956
Molecular FormulaC12H14BN3O2
Molecular Weight243.08 g/mol
Exact Mass243.12
IUPAC Name[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CCCc3cnccc32)c1
InChIInChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)12-3-1-2-9-6-14-5-4-11(9)12/h4-8,12,17-18H,1-3H2
InChIKeyNRIOZGSCBHNTBA-UHFFFAOYSA-N
XLogP-0.12
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(5,6,7,8-tetrahydroquinolin-8-yl)pyrazol-4-yl]boronic acid
CID 155713851
1-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide
CID 172702565
(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline
CID 124706971
actinium;[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]azanide
CID 59074393
6,7-dihydro-5H-cyclopenta[c]pyridin-5-ol
CID 12042863
(5R)-6,7-dihydro-5H-cyclopenta[c]pyridin-5-ol
CID 92845053
ethane;(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 170960546
5-ethyl-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine
CID 143716647
5-(2-methylsulfanylpropyl)-5,6,7,8-tetrahydroisoquinoline
CID 146618111
1-methyl-3,4-dihydro-2H-1,6-naphthyridine
CID 45079501
7-iodo-3-azabicyclo[4.2.0]octa-1(6),2,4-triene
CID 11966049
[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid
CID 130053665

Frequently Asked Questions

What is the IUPAC name of [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid (CID 155713956) is [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(C2CCCc3cnccc32)c1.
What is the InChIKey of [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid?
The InChIKey is NRIOZGSCBHNTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O2/c17-13(18)10-7-15-16(8-10)12-3-1-2-9-6-14-5-4-11(9)12/h4-8,12,17-18H,1-3H2.
What are the key properties of [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid?
[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid has a molecular weight of 243.08 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 155713956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).