ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C22H22N2O4 — CID 55750217

IUPACethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H22N2O4/c1-4-27-22(26)21-20(13-24(23-21)17-8-6-5-7-9-17)28-14-19(25)18-12-15(2)10-11-16(18)3/h5-13H,4,14H2,1-3H3
InChIKeyQMYLINKIJJGSQR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.93
Rot. Bonds7

About ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55750217) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55750217
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H22N2O4/c1-4-27-22(26)21-20(13-24(23-21)17-8-6-5-7-9-17)28-14-19(25)18-12-15(2)10-11-16(18)3/h5-13H,4,14H2,1-3H3
InChIKeyQMYLINKIJJGSQR-UHFFFAOYSA-N
XLogP3.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750703
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 112830092
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750542
ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519479
ethyl 1-phenyl-4-[(4-pyrazol-1-ylphenyl)methoxy]pyrazole-3-carboxylate
CID 56528108
ethyl 4-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750346
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050
ethyl 4-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55750217) is ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1cc(C)ccc1C.
What is the InChIKey of ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is QMYLINKIJJGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-27-22(26)21-20(13-24(23-21)17-8-6-5-7-9-17)28-14-19(25)18-12-15(2)10-11-16(18)3/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55750217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).