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

C26H21N3O3S — CID 71451508

IUPACethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H21N3O3S/c1-2-32-26(31)22-16-19(18-10-4-3-5-11-18)27-28(22)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
InChIKeyUCWVNAIJLPJJTM-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.56
Rot. Bonds5

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

ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate (PubChem CID 71451508) 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)-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate
PubChem CID71451508
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Nameethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C26H21N3O3S/c1-2-32-26(31)22-16-19(18-10-4-3-5-11-18)27-28(22)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
InChIKeyUCWVNAIJLPJJTM-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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Related Compounds

Ethyl 3-(4-morpholin-4-ylphenyl)-1-phenylpyrazole-5-carboxylate
CID 2405034
Ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-5-phenylpyrazole-3-carboxylate
CID 71460518
Ethyl 5-{4-[4-(2,4-difluorobenzoyl)piperazin-1-YL]phenyl}-1-(3-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 46084920
Ethyl 1-(4-fluorophenyl)-5-{4-[4-(2-phenylacetyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46085850
Ethyl 1-(4-fluorophenyl)-5-{4-[4-(thiophene-2-carbonyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46085918
Ethyl 1-(4-fluorophenyl)-5-(4-{4-[2-(thiophen-2-YL)acetyl]piperazin-1-YL}phenyl)-1H-pyrazole-3-carboxylate
CID 46085919
Ethyl 1-(3-fluorophenyl)-5-{4-[4-(thiophene-2-carbonyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46086206
Ethyl 1-(3-fluorophenyl)-5-(4-{4-[2-(thiophen-2-YL)acetyl]piperazin-1-YL}phenyl)-1H-pyrazole-3-carboxylate
CID 46086207
Ethyl 1-(4-fluorophenyl)-5-{4-[4-(2,4,6-trifluorobenzoyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46093344
Ethyl 1-(4-fluorophenyl)-5-{4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46093345
Ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-1H-pyrazole-3-carboxylate
CID 46097684
Ethyl 1-[(2,4-difluorophenyl)methyl]-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylate
CID 9930191

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate (CID 71451508) is ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-carboxylate?
The InChIKey is UCWVNAIJLPJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-2-32-26(31)22-16-19(18-10-4-3-5-11-18)27-28(22)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)-3-phenylpyrazole-5-carboxylate?
ethyl 1-(2-oxo-2-phenothiazin-10-ylethyl)-3-phenylpyrazole-5-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)-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 71451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).