[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate

C15H15ClFN3O3 — CID 7696739

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-12(21)7-23-15(22)13-10(16)5-4-6-11(13)17/h4-6H,7H2,1-3H3,(H,18,21)
InChIKeyUTFVTQMPLLDPHN-UHFFFAOYSA-N
MW339.75 g/mol
LogP2.62
Rot. Bonds4

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate (PubChem CID 7696739) 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] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate
PubChem CID7696739
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-12(21)7-23-15(22)13-10(16)5-4-6-11(13)17/h4-6H,7H2,1-3H3,(H,18,21)
InChIKeyUTFVTQMPLLDPHN-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] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate (CID 7696739) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is UTFVTQMPLLDPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-8-14(9(2)20(3)19-8)18-12(21)7-23-15(22)13-10(16)5-4-6-11(13)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] 2-chloro-6-fluorobenzoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-chloro-6-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] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 7696739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).