3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine

C18H21BN4O2 — CID 152510571

IUPAC3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine
SMILESCC1(C)OB(c2cnn(Cc3cnc4cccnc4c3)c2)OC1(C)C
InChIInChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-10-22-23(12-14)11-13-8-16-15(21-9-13)6-5-7-20-16/h5-10,12H,11H2,1-4H3
InChIKeyYFKKFEYBYYEVPZ-UHFFFAOYSA-N
MW336.20 g/mol
LogP2.17
Rot. Bonds3

About 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine

3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine (PubChem CID 152510571) has the molecular formula C18H21BN4O2 and a molecular weight of 336.20 g/mol. Its IUPAC name is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine.

Molecular Properties

Compound Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine
PubChem CID152510571
Molecular FormulaC18H21BN4O2
Molecular Weight336.20 g/mol
Exact Mass336.18
IUPAC Name3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine
SMILESCC1(C)OB(c2cnn(Cc3cnc4cccnc4c3)c2)OC1(C)C
InChIInChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-10-22-23(12-14)11-13-8-16-15(21-9-13)6-5-7-20-16/h5-10,12H,11H2,1-4H3
InChIKeyYFKKFEYBYYEVPZ-UHFFFAOYSA-N
XLogP2.17
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine?
The IUPAC name of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine (CID 152510571) is 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine.
What is the SMILES notation for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine?
The canonical SMILES for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine is CC1(C)OB(c2cnn(Cc3cnc4cccnc4c3)c2)OC1(C)C.
What is the InChIKey of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine?
The InChIKey is YFKKFEYBYYEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O2/c1-17(2)18(3,4)25-19(24-17)14-10-22-23(12-14)11-13-8-16-15(21-9-13)6-5-7-20-16/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine?
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine has a molecular weight of 336.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,5-naphthyridine is sourced from PubChem (CID 152510571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).