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

C16H16F3N3O2 — CID 178087770

IUPACethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N2CC(F)(F)[C@H]2C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H16F3N3O2/c1-3-24-15(23)13-8-14(21-9-16(18,19)10(21)2)22(20-13)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyYOJKVXBTRLVTEY-SNVBAGLBSA-N
MW339.32 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 178087770) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID178087770
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Nameethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N2CC(F)(F)[C@H]2C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H16F3N3O2/c1-3-24-15(23)13-8-14(21-9-16(18,19)10(21)2)22(20-13)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyYOJKVXBTRLVTEY-SNVBAGLBSA-N
XLogP3.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088211
ethyl 5-(3,3-difluoro-2-methylcyclobutyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087940
5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 178088082
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 4-[2-(4-fluorophenyl)ethyl]-5,7-dioxopyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 68986049
ethyl 1-(4-fluorophenyl)-5-(5-methylsulfonylthiophen-2-yl)pyrazole-3-carboxylate
CID 10548663
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carboxylate
CID 19886165

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 178087770) is ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(N2CC(F)(F)[C@H]2C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is YOJKVXBTRLVTEY-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-3-24-15(23)13-8-14(21-9-16(18,19)10(21)2)22(20-13)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 178087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).