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

C25H20BrN3O3 — CID 2369370

IUPACethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrN3O3/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)
InChIKeyOKPMUDINUSUCGG-UHFFFAOYSA-N
MW490.36 g/mol
LogP5.73
Rot. Bonds6

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

ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 2369370) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID2369370
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Nameethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrN3O3/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)
InChIKeyOKPMUDINUSUCGG-UHFFFAOYSA-N
XLogP5.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.73
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-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 2369370) is ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is OKPMUDINUSUCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3/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-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-(4-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 490.36 g/mol, XLogP of 5.73, 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-bromophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 2369370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).