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

C26H23N3O3 — CID 1342829

IUPACethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-3-32-26(31)20-13-15-21(16-14-20)27-25(30)23-17-29(22-7-5-4-6-8-22)28-24(23)19-11-9-18(2)10-12-19/h4-17H,3H2,1-2H3,(H,27,30)
InChIKeyJBHNGKCOJXLYHW-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.28
Rot. Bonds6

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

ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 1342829) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID1342829
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Nameethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-3-32-26(31)20-13-15-21(16-14-20)27-25(30)23-17-29(22-7-5-4-6-8-22)28-24(23)19-11-9-18(2)10-12-19/h4-17H,3H2,1-2H3,(H,27,30)
InChIKeyJBHNGKCOJXLYHW-UHFFFAOYSA-N
XLogP5.28
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.28
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-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 1342829) is ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is JBHNGKCOJXLYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-32-26(31)20-13-15-21(16-14-20)27-25(30)23-17-29(22-7-5-4-6-8-22)28-24(23)19-11-9-18(2)10-12-19/h4-17H,3H2,1-2H3,(H,27,30).
What are the key properties of ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 4-[[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 425.49 g/mol, XLogP of 5.28, 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-methylphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1342829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).