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

C18H20BF3N4O2 — CID 90184858

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C18H20BF3N4O2/c1-16(2)17(3,4)28-19(27-16)14-7-10-6-11(9-23-15(10)24-14)12-8-13(18(20,21)22)25-26(12)5/h6-9H,1-5H3,(H,23,24)
InChIKeyKTABVOYKSKAQON-UHFFFAOYSA-N
MW392.19 g/mol
LogP3.28
Rot. Bonds2

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

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90184858) has the molecular formula C18H20BF3N4O2 and a molecular weight of 392.19 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID90184858
Molecular FormulaC18H20BF3N4O2
Molecular Weight392.19 g/mol
Exact Mass392.16
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc2c1
InChIInChI=1S/C18H20BF3N4O2/c1-16(2)17(3,4)28-19(27-16)14-7-10-6-11(9-23-15(10)24-14)12-8-13(18(20,21)22)25-26(12)5/h6-9H,1-5H3,(H,23,24)
InChIKeyKTABVOYKSKAQON-UHFFFAOYSA-N
XLogP3.28
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 90184858) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is Cn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc2c1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KTABVOYKSKAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BF3N4O2/c1-16(2)17(3,4)28-19(27-16)14-7-10-6-11(9-23-15(10)24-14)12-8-13(18(20,21)22)25-26(12)5/h6-9H,1-5H3,(H,23,24).
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 392.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90184858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).