[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C23H24FN3O3 — CID 7842171

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-3-18(4-2)25-21(28)15-30-23(29)20-14-27(19-8-6-5-7-9-19)26-22(20)16-10-12-17(24)13-11-16/h5-14,18H,3-4,15H2,1-2H3,(H,25,28)
InChIKeyPXHSODLROYIVFD-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.14
Rot. Bonds8

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

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 7842171) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID7842171
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-3-18(4-2)25-21(28)15-30-23(29)20-14-27(19-8-6-5-7-9-19)26-22(20)16-10-12-17(24)13-11-16/h5-14,18H,3-4,15H2,1-2H3,(H,25,28)
InChIKeyPXHSODLROYIVFD-UHFFFAOYSA-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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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
(1-Amino-1-oxopropan-2-yl) 1-phenyl-3-pyridin-3-ylpyrazole-4-carboxylate
CID 4882528
[1-(Cyclohexylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 16279506
3-(4-fluorophenyl)-N-[(oxolan-2-yl)methyl]-1-phenyl-1H-pyrazole-4-carboxamide
CID 24687585
Methyl 3-[[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]amino]propanoate
CID 32171491
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
[2-(Cyclopropylamino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2365802
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2379848
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 7842171) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is CCC(CC)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is PXHSODLROYIVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-3-18(4-2)25-21(28)15-30-23(29)20-14-27(19-8-6-5-7-9-19)26-22(20)16-10-12-17(24)13-11-16/h5-14,18H,3-4,15H2,1-2H3,(H,25,28).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-(pentan-3-ylamino)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-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 7842171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).