ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

C25H20FN3O3 — CID 1355988

IUPACethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O3/c1-2-32-25(31)18-10-14-20(15-11-18)27-24(30)22-16-29(21-6-4-3-5-7-21)28-23(22)17-8-12-19(26)13-9-17/h3-16H,2H2,1H3,(H,27,30)
InChIKeyFIDJYCFGOCOELZ-UHFFFAOYSA-N
MW429.45 g/mol
LogP5.11
Rot. Bonds6

About ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 1355988) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID1355988
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Nameethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O3/c1-2-32-25(31)18-10-14-20(15-11-18)27-24(30)22-16-29(21-6-4-3-5-7-21)28-23(22)17-8-12-19(26)13-9-17/h3-16H,2H2,1H3,(H,27,30)
InChIKeyFIDJYCFGOCOELZ-UHFFFAOYSA-N
XLogP5.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 1355988) is ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is FIDJYCFGOCOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-2-32-25(31)18-10-14-20(15-11-18)27-24(30)22-16-29(21-6-4-3-5-7-21)28-23(22)17-8-12-19(26)13-9-17/h3-16H,2H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 429.45 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1355988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).