[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate

C21H26N2O3 — CID 24579450

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-14-20(15(2)23(3)22-14)21(25)26-13-19(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3
InChIKeyVNGIBRJRZFWGSM-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.12
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 24579450) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID24579450
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-14-20(15(2)23(3)22-14)21(25)26-13-19(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3
InChIKeyVNGIBRJRZFWGSM-UHFFFAOYSA-N
XLogP4.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-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-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
ethyl 1-benzyl-3-phenyl-1H-pyrazole-4-carboxylate
CID 827523
5-[[4-(2-Carboxyphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 10716309
Methyl 3-(4-fluorophenyl)-1,5-dimethylpyrazole-4-carboxylate
CID 89723877
1H-Pyrazole-4-carboxylic acid, 1,5-dimethyl-3-phenyl-, methyl ester
CID 827013
Ethyl 1-cyclohexyl-5-phenylpyrazole-4-carboxylate
CID 76333361
Methyl 1-butyl-3-(4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 89723835
Ethyl 1-(2-(4-methylphenyl)-2-oxoethyl)-3-phenyl-1H-pyrazole-5-carboxylate
CID 4695679
Methyl 5-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-phenylpyrazole-4-carboxylate
CID 134951292
Benzyl 1-[(4-fluorophenyl)methyl]-5-methyl-3-phenylpyrazole-4-carboxylate
CID 135064506
Ethyl 1-[(4-fluorophenyl)methyl]-5-pentyl-3-phenylpyrazole-4-carboxylate
CID 135065438

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 24579450) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate is Cc1nn(C)c(C)c1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is VNGIBRJRZFWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-20(15(2)23(3)22-14)21(25)26-13-19(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 24579450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).