N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C17H20BN3O3 — CID 71222764

IUPACN-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cccnn3)cc2)OC1(C)C
InChIInChI=1S/C17H20BN3O3/c1-16(2)17(3,4)24-18(23-16)13-9-7-12(8-10-13)15(22)20-14-6-5-11-19-21-14/h5-11H,1-4H3,(H,20,21,22)
InChIKeyFFBLZKPPZGSYND-UHFFFAOYSA-N
MW325.18 g/mol
LogP2.03
Rot. Bonds3

About N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 71222764) has the molecular formula C17H20BN3O3 and a molecular weight of 325.18 g/mol. Its IUPAC name is N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID71222764
Molecular FormulaC17H20BN3O3
Molecular Weight325.18 g/mol
Exact Mass325.16
IUPAC NameN-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)Nc3cccnn3)cc2)OC1(C)C
InChIInChI=1S/C17H20BN3O3/c1-16(2)17(3,4)24-18(23-16)13-9-7-12(8-10-13)15(22)20-14-6-5-11-19-21-14/h5-11H,1-4H3,(H,20,21,22)
InChIKeyFFBLZKPPZGSYND-UHFFFAOYSA-N
XLogP2.03
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
4-amino-N-pyridazin-3-ylbenzamide
CID 116785969
N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71226750
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
N-pyridazin-3-ylpyridine-3-carboxamide
CID 127108426
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163201371
4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158190314
4-hydroxy-3,5-dimethyl-N-pyridazin-3-ylbenzamide
CID 21109039
3,4,5-trifluoro-N-pyridazin-3-ylbenzamide
CID 113238408
5-(pyridazin-3-ylcarbamoyl)pyridine-2-carboxylic acid
CID 113238409

Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 71222764) is N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)Nc3cccnn3)cc2)OC1(C)C.
What is the InChIKey of N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is FFBLZKPPZGSYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O3/c1-16(2)17(3,4)24-18(23-16)13-9-7-12(8-10-13)15(22)20-14-6-5-11-19-21-14/h5-11H,1-4H3,(H,20,21,22).
What are the key properties of N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 325.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 71222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).