[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate

C15H15ClFN3O3 — CID 8664490

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-13(21)7-23-15(22)11-5-4-10(16)6-12(11)17/h4-6H,7H2,1-3H3,(H,18,21)
InChIKeyDMHAJTFCQFMVGF-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.62
Rot. Bonds4

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8664490) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate
PubChem CID8664490
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-13(21)7-23-15(22)11-5-4-10(16)6-12(11)17/h4-6H,7H2,1-3H3,(H,18,21)
InChIKeyDMHAJTFCQFMVGF-UHFFFAOYSA-N
XLogP2.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate (CID 8664490) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is DMHAJTFCQFMVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-13(21)7-23-15(22)11-5-4-10(16)6-12(11)17/h4-6H,7H2,1-3H3,(H,18,21).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 339.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).