ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate

C27H20N2O5 — CID 154028028

IUPACethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2cc3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C27H20N2O5/c1-2-33-26(31)18-8-11-20(12-9-18)29-24(16-23(28-29)17-6-4-3-5-7-17)22-14-19-10-13-21(30)15-25(19)34-27(22)32/h3-16,30H,2H2,1H3
InChIKeyBJMAMXMXRSNUGX-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.20
Rot. Bonds5

About ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate

ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate (PubChem CID 154028028) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate
PubChem CID154028028
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Nameethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2cc3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C27H20N2O5/c1-2-33-26(31)18-8-11-20(12-9-18)29-24(16-23(28-29)17-6-4-3-5-7-17)22-14-19-10-13-21(30)15-25(19)34-27(22)32/h3-16,30H,2H2,1H3
InChIKeyBJMAMXMXRSNUGX-UHFFFAOYSA-N
XLogP5.20
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate (CID 154028028) is ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2cc3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate?
The InChIKey is BJMAMXMXRSNUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-2-33-26(31)18-8-11-20(12-9-18)29-24(16-23(28-29)17-6-4-3-5-7-17)22-14-19-10-13-21(30)15-25(19)34-27(22)32/h3-16,30H,2H2,1H3.
What are the key properties of ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate?
ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate has a molecular weight of 452.47 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(7-hydroxy-2-oxochromen-3-yl)-3-phenylpyrazol-1-yl]benzoate is sourced from PubChem (CID 154028028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).