3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C17H21BN4O2 — CID 140816111

IUPAC3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCn1cc(-c2n[nH]c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-14-13(8-12)15(21-20-14)11-9-19-22(5)10-11/h6-10H,1-5H3,(H,20,21)
InChIKeyHWGQWOLELXRLEE-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-indazole

3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 140816111) 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-indazole.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID140816111
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-indazole
SMILESCn1cc(-c2n[nH]c3ccc(B4OC(C)(C)C(C)(C)O4)cc23)cn1
InChIInChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-14-13(8-12)15(21-20-14)11-9-19-22(5)10-11/h6-10H,1-5H3,(H,20,21)
InChIKeyHWGQWOLELXRLEE-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

3-(1H-pyrrol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 135997587
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140812753
2,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile
CID 24957252
2-methylidene-6-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepine
CID 155073000
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166449880
5-[1-[[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]oxy]ethyl]-7-propan-2-ylquinoxaline
CID 171830430
N-ethyl-3-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 138715676
2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridine
CID 137117159
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
3-[4-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 137283151
3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 53425654
6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
CID 163621628

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-indazole?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 140816111) is 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is Cn1cc(-c2n[nH]c3ccc(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-indazole?
The InChIKey is HWGQWOLELXRLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN4O2/c1-16(2)17(3,4)24-18(23-16)12-6-7-14-13(8-12)15(21-20-14)11-9-19-22(5)10-11/h6-10H,1-5H3,(H,20,21).
What are the key properties of 3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole 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-indazole is sourced from PubChem (CID 140816111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).