1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C32H42BClN6O2 — CID 159868470

IUPAC1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESClc1nccc2c1CCCC2.Cn1nccc1-c1nccc2c1CCCC2.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15N3.C10H17BN2O2.C9H10ClN/c1-16-12(7-9-15-16)13-11-5-3-2-4-10(11)6-8-14-13;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;10-9-8-4-2-1-3-7(8)5-6-11-9/h6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2
InChIKeyNSALDBCJIFOEND-UHFFFAOYSA-N
MW588.99 g/mol
LogP5.69
Rot. Bonds2

About 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159868470) has the molecular formula C32H42BClN6O2 and a molecular weight of 588.99 g/mol. Its IUPAC name is 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159868470
Molecular FormulaC32H42BClN6O2
Molecular Weight588.99 g/mol
Exact Mass588.32
IUPAC Name1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESClc1nccc2c1CCCC2.Cn1nccc1-c1nccc2c1CCCC2.Cn1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H15N3.C10H17BN2O2.C9H10ClN/c1-16-12(7-9-15-16)13-11-5-3-2-4-10(11)6-8-14-13;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;10-9-8-4-2-1-3-7(8)5-6-11-9/h6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2
InChIKeyNSALDBCJIFOEND-UHFFFAOYSA-N
XLogP5.69
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

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1-chloro-2-iodo-3-isocyanonaphthalene;1-chloro-3-isocyanonaphthalene;5-(1-chloro-3-isocyanonaphthalen-2-yl)-4-iodo-1-methylpyrazole;5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
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CID 154832482

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159868470) is 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Clc1nccc2c1CCCC2.Cn1nccc1-c1nccc2c1CCCC2.Cn1nccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is NSALDBCJIFOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3.C10H17BN2O2.C9H10ClN/c1-16-12(7-9-15-16)13-11-5-3-2-4-10(11)6-8-14-13;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;10-9-8-4-2-1-3-7(8)5-6-11-9/h6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2.
What are the key properties of 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 588.99 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5,6,7,8-tetrahydroisoquinoline;1-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroisoquinoline;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159868470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).