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

C18H22BFN4O2 — CID 151562581

IUPAC4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c23)cn1
InChIInChI=1S/C18H22BFN4O2/c1-17(2)18(3,4)26-19(25-17)12-7-8-13-14(15(12)20)16(22-24(13)6)11-9-21-23(5)10-11/h7-10H,1-6H3
InChIKeyQCTTYSMPSXUSBW-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.41
Rot. Bonds2

About 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 151562581) has the molecular formula C18H22BFN4O2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID151562581
Molecular FormulaC18H22BFN4O2
Molecular Weight356.21 g/mol
Exact Mass356.18
IUPAC Name4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c23)cn1
InChIInChI=1S/C18H22BFN4O2/c1-17(2)18(3,4)26-19(25-17)12-7-8-13-14(15(12)20)16(22-24(13)6)11-9-21-23(5)10-11/h7-10H,1-6H3
InChIKeyQCTTYSMPSXUSBW-UHFFFAOYSA-N
XLogP2.41
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 151562581) is 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc(-c2nn(C)c3ccc(B4OC(C)(C)C(C)(C)O4)c(F)c23)cn1.
What is the InChIKey of 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is QCTTYSMPSXUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFN4O2/c1-17(2)18(3,4)26-19(25-17)12-7-8-13-14(15(12)20)16(22-24(13)6)11-9-21-23(5)10-11/h7-10H,1-6H3.
What are the key properties of 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 356.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 151562581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).