[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H24FN3O3 — CID 7842162

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-15(2)16(3)25-21(28)14-30-23(29)20-13-27(19-7-5-4-6-8-19)26-22(20)17-9-11-18(24)12-10-17/h4-13,15-16H,14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyAANDWNAMHMNPQF-INIZCTEOSA-N
MW409.46 g/mol
LogP4.00
Rot. Bonds7

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842162) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842162
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-15(2)16(3)25-21(28)14-30-23(29)20-13-27(19-7-5-4-6-8-19)26-22(20)17-9-11-18(24)12-10-17/h4-13,15-16H,14H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyAANDWNAMHMNPQF-INIZCTEOSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842162) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is CC(C)[C@H](C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is AANDWNAMHMNPQF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-15(2)16(3)25-21(28)14-30-23(29)20-13-27(19-7-5-4-6-8-19)26-22(20)17-9-11-18(24)12-10-17/h4-13,15-16H,14H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).