[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C22H21ClN2O4 — CID 7489185

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H21ClN2O4/c1-14-21(15(2)25(24-14)12-16-7-5-4-6-8-16)22(27)29-13-19(26)17-9-10-20(28-3)18(23)11-17/h4-11H,12-13H2,1-3H3
InChIKeyLFVRLKJVMCVQAA-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.25
Rot. Bonds7

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 7489185) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID7489185
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl
InChIInChI=1S/C22H21ClN2O4/c1-14-21(15(2)25(24-14)12-16-7-5-4-6-8-16)22(27)29-13-19(26)17-9-10-20(28-3)18(23)11-17/h4-11H,12-13H2,1-3H3
InChIKeyLFVRLKJVMCVQAA-UHFFFAOYSA-N
XLogP4.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-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

[2-(4-ethylphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 5152944
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471507
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46814732
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3399890
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7560985
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690671
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509878

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 7489185) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is COc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LFVRLKJVMCVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-14-21(15(2)25(24-14)12-16-7-5-4-6-8-16)22(27)29-13-19(26)17-9-10-20(28-3)18(23)11-17/h4-11H,12-13H2,1-3H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 7489185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).