2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one

C22H26BN3O4 — CID 176719237

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
SMILESCC1(C)OB(c2cccc3c2CCN3C(=O)c2cc3n(n2)CCCC3=O)OC1(C)C
InChIInChI=1S/C22H26BN3O4/c1-21(2)22(3,4)30-23(29-21)15-7-5-8-17-14(15)10-12-25(17)20(28)16-13-18-19(27)9-6-11-26(18)24-16/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyULWNYHHNVPAGQK-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.36
Rot. Bonds2

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one (PubChem CID 176719237) has the molecular formula C22H26BN3O4 and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
PubChem CID176719237
Molecular FormulaC22H26BN3O4
Molecular Weight407.28 g/mol
Exact Mass407.20
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
SMILESCC1(C)OB(c2cccc3c2CCN3C(=O)c2cc3n(n2)CCCC3=O)OC1(C)C
InChIInChI=1S/C22H26BN3O4/c1-21(2)22(3,4)30-23(29-21)15-7-5-8-17-14(15)10-12-25(17)20(28)16-13-18-19(27)9-6-11-26(18)24-16/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyULWNYHHNVPAGQK-UHFFFAOYSA-N
XLogP2.36
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.36
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

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2,3-dihydroindol-1-yl-(1-methyl-5-phenylpyrazol-3-yl)methanone
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methyl 3-[3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxoimidazolidin-1-yl]benzoate
CID 178109342
(4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepin-2-yl)boronic acid
CID 178040659
1-(1,2-oxazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336592
(1-benzyl-5-oxopyrrolidin-3-yl) 4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyridine-2-carboxylate
CID 166277750
1-[2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 170516843
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylpyrazole-5-carboxylic acid
CID 19579066
N-(2-aminoethyl)-N-benzyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a]azepine-2-carboxamide
CID 166261394
4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
CID 178092772
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 139030360

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one (CID 176719237) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one is CC1(C)OB(c2cccc3c2CCN3C(=O)c2cc3n(n2)CCCC3=O)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one?
The InChIKey is ULWNYHHNVPAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BN3O4/c1-21(2)22(3,4)30-23(29-21)15-7-5-8-17-14(15)10-12-25(17)20(28)16-13-18-19(27)9-6-11-26(18)24-16/h5,7-8,13H,6,9-12H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one has a molecular weight of 407.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one is sourced from PubChem (CID 176719237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).