[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate

C15H15F2N3O3 — CID 18194519

IUPAC[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2N3O3/c1-9(2)20-13(5-6-18-20)19-14(21)8-23-15(22)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,19,21)
InChIKeyPLRAEAWRUPATBV-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.54
Rot. Bonds5

About [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate (PubChem CID 18194519) has the molecular formula C15H15F2N3O3 and a molecular weight of 323.30 g/mol. Its IUPAC name is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
PubChem CID18194519
Molecular FormulaC15H15F2N3O3
Molecular Weight323.30 g/mol
Exact Mass323.11
IUPAC Name[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate
SMILESCC(C)n1nccc1NC(=O)COC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H15F2N3O3/c1-9(2)20-13(5-6-18-20)19-14(21)8-23-15(22)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,19,21)
InChIKeyPLRAEAWRUPATBV-UHFFFAOYSA-N
XLogP2.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-fluoro-4-methylbenzoate
CID 18092403
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503175
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-methyl-4-nitrobenzoate
CID 8630726
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-nitrobenzoate
CID 7834994
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(acetamidomethyl)benzoate
CID 18195644
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
CID 18081951
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 16560992
2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 46685975
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-methylsulfonylbenzoate
CID 18083220

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate?
The IUPAC name of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate (CID 18194519) is [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate is CC(C)n1nccc1NC(=O)COC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate?
The InChIKey is PLRAEAWRUPATBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3/c1-9(2)20-13(5-6-18-20)19-14(21)8-23-15(22)10-3-4-11(16)12(17)7-10/h3-7,9H,8H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate?
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate has a molecular weight of 323.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3,4-difluorobenzoate is sourced from PubChem (CID 18194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).