methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate

C21H25BF3N3O4 — CID 178087992

IUPACmethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BF3N3O4/c1-12-21(24,25)11-27(12)17-15(22-31-19(2,3)20(4,5)32-22)16(18(29)30-6)26-28(17)14-9-7-13(23)8-10-14/h7-10,12H,11H2,1-6H3/t12-/m1/s1
InChIKeyPZHHWEGXNURARL-GFCCVEGCSA-N
MW451.25 g/mol
LogP2.94
Rot. Bonds4

About methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate

methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate (PubChem CID 178087992) has the molecular formula C21H25BF3N3O4 and a molecular weight of 451.25 g/mol. Its IUPAC name is methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate
PubChem CID178087992
Molecular FormulaC21H25BF3N3O4
Molecular Weight451.25 g/mol
Exact Mass451.19
IUPAC Namemethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H25BF3N3O4/c1-12-21(24,25)11-27(12)17-15(22-31-19(2,3)20(4,5)32-22)16(18(29)30-6)26-28(17)14-9-7-13(23)8-10-14/h7-10,12H,11H2,1-6H3/t12-/m1/s1
InChIKeyPZHHWEGXNURARL-GFCCVEGCSA-N
XLogP2.94
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate (CID 178087992) is methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate?
The InChIKey is PZHHWEGXNURARL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25BF3N3O4/c1-12-21(24,25)11-27(12)17-15(22-31-19(2,3)20(4,5)32-22)16(18(29)30-6)26-28(17)14-9-7-13(23)8-10-14/h7-10,12H,11H2,1-6H3/t12-/m1/s1.
What are the key properties of methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate?
methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate has a molecular weight of 451.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 178087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).