ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate

C27H25N3O3 — CID 174476063

IUPACethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-33-27(32)21-13-16-23(17-14-21)29-25(31)18-15-22-19-28-30(24-11-7-4-8-12-24)26(22)20-9-5-3-6-10-20/h3-14,16-17,19H,2,15,18H2,1H3,(H,29,31)
InChIKeyQFDVHFKBXMAMCU-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.29
Rot. Bonds8

About ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate

ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate (PubChem CID 174476063) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
PubChem CID174476063
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-33-27(32)21-13-16-23(17-14-21)29-25(31)18-15-22-19-28-30(24-11-7-4-8-12-24)26(22)20-9-5-3-6-10-20/h3-14,16-17,19H,2,15,18H2,1H3,(H,29,31)
InChIKeyQFDVHFKBXMAMCU-UHFFFAOYSA-N
XLogP5.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(3-benzamidopropanoylamino)benzoate
CID 8885472
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 46279405
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666398
ethyl 4-[3-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)propanoylamino]benzoate
CID 45106345
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate (CID 174476063) is ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2cnn(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate?
The InChIKey is QFDVHFKBXMAMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-33-27(32)21-13-16-23(17-14-21)29-25(31)18-15-22-19-28-30(24-11-7-4-8-12-24)26(22)20-9-5-3-6-10-20/h3-14,16-17,19H,2,15,18H2,1H3,(H,29,31).
What are the key properties of ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate?
ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate has a molecular weight of 439.52 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,5-diphenylpyrazol-4-yl)propanoylamino]benzoate is sourced from PubChem (CID 174476063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).