[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H24FN3O3 — CID 7842174

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-3-7-16(2)25-21(28)15-30-23(29)20-14-27(19-8-5-4-6-9-19)26-22(20)17-10-12-18(24)13-11-17/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyWWWUXJZUULNNAB-INIZCTEOSA-N
MW409.46 g/mol
LogP4.14
Rot. Bonds8

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842174) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842174
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-3-7-16(2)25-21(28)15-30-23(29)20-14-27(19-8-5-4-6-9-19)26-22(20)17-10-12-18(24)13-11-17/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyWWWUXJZUULNNAB-INIZCTEOSA-N
XLogP4.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842174) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is WWWUXJZUULNNAB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-3-7-16(2)25-21(28)15-30-23(29)20-14-27(19-8-5-4-6-9-19)26-22(20)17-10-12-18(24)13-11-17/h4-6,8-14,16H,3,7,15H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).