ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C25H28N4O5 — CID 55750346

IUPACethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C25H28N4O5/c1-4-28(5-2)24(31)18-12-14-19(15-13-18)26-22(30)17-34-21-16-29(20-10-8-7-9-11-20)27-23(21)25(32)33-6-3/h7-16H,4-6,17H2,1-3H3,(H,26,30)
InChIKeyULRKZZTXUVAUQT-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.55
Rot. Bonds10

About ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750346) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750346
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Nameethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C25H28N4O5/c1-4-28(5-2)24(31)18-12-14-19(15-13-18)26-22(30)17-34-21-16-29(20-10-8-7-9-11-20)27-23(21)25(32)33-6-3/h7-16H,4-6,17H2,1-3H3,(H,26,30)
InChIKeyULRKZZTXUVAUQT-UHFFFAOYSA-N
XLogP3.55
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750253
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-(4-butylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579873
ethyl 4-[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868831
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750346) is ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)Nc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is ULRKZZTXUVAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-4-28(5-2)24(31)18-12-14-19(15-13-18)26-22(30)17-34-21-16-29(20-10-8-7-9-11-20)27-23(21)25(32)33-6-3/h7-16H,4-6,17H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).