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

C21H20N2O4 — CID 55866779

IUPACethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1ccccc1C
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)20-19(13-23(22-20)16-10-5-4-6-11-16)27-14-18(24)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3
InChIKeyQCCZMIDBCPQZMS-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 55866779) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID55866779
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1ccccc1C
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)20-19(13-23(22-20)16-10-5-4-6-11-16)27-14-18(24)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3
InChIKeyQCCZMIDBCPQZMS-UHFFFAOYSA-N
XLogP3.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
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-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-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 112830092
ethyl 4-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750377
ethyl 4-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 55866779) is ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is QCCZMIDBCPQZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-21(25)20-19(13-23(22-20)16-10-5-4-6-11-16)27-14-18(24)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.62, 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-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 55866779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).