6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine

C17H21BF3N3O2 — CID 157032532

IUPAC6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
SMILESCC1(C)OB([C@H]2C[C@@H]2c2cc3c(cn2)cnn3CC(F)(F)F)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-5-11(12)13-6-14-10(7-22-13)8-23-24(14)9-17(19,20)21/h6-8,11-12H,5,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyDUWHVVZNVFICTJ-RYUDHWBXSA-N
MW367.18 g/mol
LogP3.94
Rot. Bonds3

About 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine

6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine (PubChem CID 157032532) has the molecular formula C17H21BF3N3O2 and a molecular weight of 367.18 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
PubChem CID157032532
Molecular FormulaC17H21BF3N3O2
Molecular Weight367.18 g/mol
Exact Mass367.17
IUPAC Name6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
SMILESCC1(C)OB([C@H]2C[C@@H]2c2cc3c(cn2)cnn3CC(F)(F)F)OC1(C)C
InChIInChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-5-11(12)13-6-14-10(7-22-13)8-23-24(14)9-17(19,20)21/h6-8,11-12H,5,9H2,1-4H3/t11-,12-/m0/s1
InChIKeyDUWHVVZNVFICTJ-RYUDHWBXSA-N
XLogP3.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
CID 175843039
5-chloro-2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pyridine
CID 157033362
6-(2,4-dimethoxypyrimidin-5-yl)-3-fluoro-8-[2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazine
CID 166826727
6-[(1S,2S)-2-ethylcyclopropyl]-5-fluoro-1-(2,2,2-trifluoroethyl)indazole
CID 166827272
3-[(1R,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-5-(trifluoromethyl)pyridine
CID 176634358
5-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-2-(trifluoromethyl)pyridine
CID 157034876
6-[(1S,2S)-2-ethylcyclopropyl]-1-(2,2,2-trifluoroethyl)indazole
CID 157034796
5-[3-chloro-8-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridin-6-yl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032743
5-[(1S,2S)-2-ethylcyclopropyl]-1-(2,2,2-trifluoroethyl)indazole
CID 157034963
N-tert-butylsulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]methanamine;ethane
CID 165403053
6-[(1S,2R)-2-propan-2-ylcyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-b]pyridine
CID 166827784
1-methyl-2-[(1R,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzimidazole
CID 122393773

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?
The IUPAC name of 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine (CID 157032532) is 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?
The canonical SMILES for 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine is CC1(C)OB([C@H]2C[C@@H]2c2cc3c(cn2)cnn3CC(F)(F)F)OC1(C)C.
What is the InChIKey of 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?
The InChIKey is DUWHVVZNVFICTJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21BF3N3O2/c1-15(2)16(3,4)26-18(25-15)12-5-11(12)13-6-14-10(7-22-13)8-23-24(14)9-17(19,20)21/h6-8,11-12H,5,9H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine?
6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine has a molecular weight of 367.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 157032532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).