ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate

C26H21N3O3S — CID 71460518

IUPACethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C26H21N3O3S/c1-2-32-26(31)19-16-22(18-10-4-3-5-11-18)28(27-19)17-25(30)29-20-12-6-8-14-23(20)33-24-15-9-7-13-21(24)29/h3-16H,2,17H2,1H3
InChIKeyASSINYVXKPMDFI-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.56
Rot. Bonds5

About ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate

ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate (PubChem CID 71460518) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate
PubChem CID71460518
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Nameethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C26H21N3O3S/c1-2-32-26(31)19-16-22(18-10-4-3-5-11-18)28(27-19)17-25(30)29-20-12-6-8-14-23(20)33-24-15-9-7-13-21(24)29/h3-16H,2,17H2,1H3
InChIKeyASSINYVXKPMDFI-UHFFFAOYSA-N
XLogP5.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate (CID 71460518) is ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate?
The InChIKey is ASSINYVXKPMDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-32-26(31)19-16-22(18-10-4-3-5-11-18)28(27-19)17-25(30)29-20-12-6-8-14-23(20)33-24-15-9-7-13-21(24)29/h3-16H,2,17H2,1H3.
What are the key properties of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate?
ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 71460518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).