1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole

C19H22BF3N4O2 — CID 166449877

IUPAC1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole
SMILESCn1nc(-c2cnn(CC(F)(F)F)c2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C19H22BF3N4O2/c1-17(2)18(3,4)29-20(28-17)13-6-7-15-14(8-13)16(25-26(15)5)12-9-24-27(10-12)11-19(21,22)23/h6-10H,11H2,1-5H3
InChIKeyZVBZACBUFARUJR-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.30
Rot. Bonds3

About 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole

1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole (PubChem CID 166449877) has the molecular formula C19H22BF3N4O2 and a molecular weight of 406.22 g/mol. Its IUPAC name is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole.

Molecular Properties

Compound Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole
PubChem CID166449877
Molecular FormulaC19H22BF3N4O2
Molecular Weight406.22 g/mol
Exact Mass406.18
IUPAC Name1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole
SMILESCn1nc(-c2cnn(CC(F)(F)F)c2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C19H22BF3N4O2/c1-17(2)18(3,4)29-20(28-17)13-6-7-15-14(8-13)16(25-26(15)5)12-9-24-27(10-12)11-19(21,22)23/h6-10H,11H2,1-5H3
InChIKeyZVBZACBUFARUJR-UHFFFAOYSA-N
XLogP3.30
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.30
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 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole?
The IUPAC name of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole (CID 166449877) is 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole.
What is the SMILES notation for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole?
The canonical SMILES for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole is Cn1nc(-c2cnn(CC(F)(F)F)c2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole?
The InChIKey is ZVBZACBUFARUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF3N4O2/c1-17(2)18(3,4)29-20(28-17)13-6-7-15-14(8-13)16(25-26(15)5)12-9-24-27(10-12)11-19(21,22)23/h6-10H,11H2,1-5H3.
What are the key properties of 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole?
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole has a molecular weight of 406.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indazole is sourced from PubChem (CID 166449877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).