[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H22FN3O4 — CID 23876125

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C23H22FN3O4/c24-17-10-8-16(9-11-17)22-20(14-27(26-22)18-5-2-1-3-6-18)23(29)31-15-21(28)25-13-19-7-4-12-30-19/h1-3,5-6,8-11,14,19H,4,7,12-13,15H2,(H,25,28)
InChIKeySLCVVXXMIURBLN-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.13
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 23876125) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID23876125
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C23H22FN3O4/c24-17-10-8-16(9-11-17)22-20(14-27(26-22)18-5-2-1-3-6-18)23(29)31-15-21(28)25-13-19-7-4-12-30-19/h1-3,5-6,8-11,14,19H,4,7,12-13,15H2,(H,25,28)
InChIKeySLCVVXXMIURBLN-UHFFFAOYSA-N
XLogP3.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 2593655
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703402
2-[1-(1,3-diphenylpyrazole-4-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46377846
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 8820496
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-ethylindole-3-carboxylate
CID 42890150

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 23876125) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is SLCVVXXMIURBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-17-10-8-16(9-11-17)22-20(14-27(26-22)18-5-2-1-3-6-18)23(29)31-15-21(28)25-13-19-7-4-12-30-19/h1-3,5-6,8-11,14,19H,4,7,12-13,15H2,(H,25,28).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 23876125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).