methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

C40H38BBrF6N4O6 — CID 167674204

IUPACmethyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cnn2cccc(Br)c12.COC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C17H13F3N2O2.C14H18BF3O2.C9H7BrN2O2/c1-24-16(23)14-10-21-22-8-2-3-12(15(14)22)9-11-4-6-13(7-5-11)17(18,19)20;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-14-9(13)6-5-11-12-4-2-3-7(10)8(6)12/h2-8,10H,9H2,1H3;5-8H,9H2,1-4H3;2-5H,1H3
InChIKeyUOQGECZUPPELQC-UHFFFAOYSA-N
MW875.47 g/mol
LogP9.49
Rot. Bonds6

About methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane

methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 167674204) has the molecular formula C40H38BBrF6N4O6 and a molecular weight of 875.47 g/mol. Its IUPAC name is methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID167674204
Molecular FormulaC40H38BBrF6N4O6
Molecular Weight875.47 g/mol
Exact Mass874.20
IUPAC Namemethyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cnn2cccc(Br)c12.COC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C17H13F3N2O2.C14H18BF3O2.C9H7BrN2O2/c1-24-16(23)14-10-21-22-8-2-3-12(15(14)22)9-11-4-6-13(7-5-11)17(18,19)20;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-14-9(13)6-5-11-12-4-2-3-7(10)8(6)12/h2-8,10H,9H2,1H3;5-8H,9H2,1-4H3;2-5H,1H3
InChIKeyUOQGECZUPPELQC-UHFFFAOYSA-N
XLogP9.49
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.47
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-2-fluorobenzoate
CID 167421767
Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]benzoate
CID 167421815
Tert-butyl 4-[1-[1-(5-bromo-2-pyridinyl)-2-[1-(difluoromethyl)pyrazol-3-yl]ethyl]pyrazol-4-yl]-3-fluorobenzoate
CID 167422996
Methyl 4-bromo-1-ethylindole-3-carboxylate;methyl 1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167579514
Methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167618156
Methyl 4-bromo-1-(2-fluoroethyl)indole-3-carboxylate;methyl 1-(2-fluoroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167648608
Sodium;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
CID 167687257
Methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane
CID 167688787
Sodium;methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
CID 167711531
Methyl 3-bromo-2-[2-(2-methylpyrazolo[1,5-a]pyridine-6-carbonyl)oxyethyl]pyrazolo[1,5-a]pyridine-6-carboxylate
CID 153392895
Carbanide;ethyl 5-bromopyrazolo[1,5-a]pyridine-3-carboxylate;5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carboxylic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;palladium
CID 157367591
3-Bromo-6-fluoropyrazolo[1,5-a]pyridine;ethyl 6-fluoropyrazolo[1,5-a]pyridine-3-carboxylate;6-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid;6-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 157729956

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (CID 167674204) is methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is CC1(C)OB(Cc2ccc(C(F)(F)F)cc2)OC1(C)C.COC(=O)c1cnn2cccc(Br)c12.COC(=O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is UOQGECZUPPELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2.C14H18BF3O2.C9H7BrN2O2/c1-24-16(23)14-10-21-22-8-2-3-12(15(14)22)9-11-4-6-13(7-5-11)17(18,19)20;1-12(2)13(3,4)20-15(19-12)9-10-5-7-11(8-6-10)14(16,17)18;1-14-9(13)6-5-11-12-4-2-3-7(10)8(6)12/h2-8,10H,9H2,1H3;5-8H,9H2,1-4H3;2-5H,1H3.
What are the key properties of methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane?
methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 875.47 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4,4,5,5-tetramethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 167674204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).