2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

C17H19BN4O2 — CID 71209305

IUPAC2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
SMILESCC1(C)OB(c2ccc3ncc(-n4cccn4)nc3c2)OC1(C)C
InChIInChI=1S/C17H19BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-13-14(10-12)21-15(11-19-13)22-9-5-8-20-22/h5-11H,1-4H3
InChIKeyZXYFXZMHGFMELK-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.11
Rot. Bonds2

About 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline

2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (PubChem CID 71209305) has the molecular formula C17H19BN4O2 and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.

Molecular Properties

Compound Name2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
PubChem CID71209305
Molecular FormulaC17H19BN4O2
Molecular Weight322.18 g/mol
Exact Mass322.16
IUPAC Name2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
SMILESCC1(C)OB(c2ccc3ncc(-n4cccn4)nc3c2)OC1(C)C
InChIInChI=1S/C17H19BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-13-14(10-12)21-15(11-19-13)22-9-5-8-20-22/h5-11H,1-4H3
InChIKeyZXYFXZMHGFMELK-UHFFFAOYSA-N
XLogP2.11
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 67172433
4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridin-2-yl]morpholine
CID 156726497
N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173152
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
N-benzyl-N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
CID 145173153
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine
CID 75487098
2-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 177197500
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 46738015
2-pyrrol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53398362
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridine
CID 175653952
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
CID 166126383

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The IUPAC name of 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline (CID 71209305) is 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline.
What is the SMILES notation for 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The canonical SMILES for 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is CC1(C)OB(c2ccc3ncc(-n4cccn4)nc3c2)OC1(C)C.
What is the InChIKey of 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
The InChIKey is ZXYFXZMHGFMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-13-14(10-12)21-15(11-19-13)22-9-5-8-20-22/h5-11H,1-4H3.
What are the key properties of 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline?
2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline has a molecular weight of 322.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline is sourced from PubChem (CID 71209305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).