3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C17H21BN4O2 — CID 143731622

IUPAC3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2c[nH]c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-13-14(9-20-15(13)19-8-12)11-7-21-22(5)10-11/h6-10H,1-5H3,(H,19,20)
InChIKeyWXUNLIVDCWJIIU-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.26
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143731622) has the molecular formula C17H21BN4O2 and a molecular weight of 324.19 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID143731622
Molecular FormulaC17H21BN4O2
Molecular Weight324.19 g/mol
Exact Mass324.18
IUPAC Name3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2c[nH]c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-13-14(9-20-15(13)19-8-12)11-7-21-22(5)10-11/h6-10H,1-5H3,(H,19,20)
InChIKeyWXUNLIVDCWJIIU-UHFFFAOYSA-N
XLogP2.26
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.26
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

PF-06454589
CID 72706837
N-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)butyramide
CID 6539540
N,N-dimethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 10040667
4-Ethyl-6-[5-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]pyrimidin-2-Amine
CID 25165773
4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 46885627
3-[1-(2,5-Difluorobenzyl)-1h-Pyrazol-4-Yl]-5-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 71604335
3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289350
3-[(4-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289351
3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289348
3-[(2-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289349
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 24871821
4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 24875373

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 143731622) is 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2c[nH]c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WXUNLIVDCWJIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-13-14(9-20-15(13)19-8-12)11-7-21-22(5)10-11/h6-10H,1-5H3,(H,19,20).
What are the key properties of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 324.19 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143731622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).