[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C22H22FN3O3 — CID 7842168

IUPAC[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)24-19(27)14-29-21(28)18-13-26(17-7-5-4-6-8-17)25-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyPAOGJSWYUYURGZ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.75
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842168) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842168
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCC(C)(C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-22(2,3)24-19(27)14-29-21(28)18-13-26(17-7-5-4-6-8-17)25-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27)
InChIKeyPAOGJSWYUYURGZ-UHFFFAOYSA-N
XLogP3.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842168) is [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is CC(C)(C)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is PAOGJSWYUYURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(2,3)24-19(27)14-29-21(28)18-13-26(17-7-5-4-6-8-17)25-20(18)15-9-11-16(23)12-10-15/h4-13H,14H2,1-3H3,(H,24,27).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).