ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C20H20N2O3 — CID 4284555

IUPACethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3
InChIKeyIUQSKLLRSVWHJM-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 4284555) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID4284555
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3
InChIKeyIUQSKLLRSVWHJM-UHFFFAOYSA-N
XLogP2.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 4284555) is ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is IUQSKLLRSVWHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 4284555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).