diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

C21H22N2O4 — CID 6548476

IUPACdiethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyUFBGIOJISDMOII-KRWDZBQOSA-N
MW366.42 g/mol
LogP2.63
Rot. Bonds6

About diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 6548476) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID6548476
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namediethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyUFBGIOJISDMOII-KRWDZBQOSA-N
XLogP2.63
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate 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

3,4-Dicarbomethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874568
3-Carbethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874566
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
Dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 13017116
Ethyl 4-benzoyl-5-phenyl-4,5-dihydro-1h-pyrazole-3-carboxylate
CID 129738402
methyl 4-methylidene-5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 134811626
dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 139248781
Ethyl 5-methyl-5-naphthalen-2-yl-1,4-dihydropyrazole-3-carboxylate
CID 162418781
Pent-4-ynyl 5-methyl-5-phenyl-1,4-dihydropyrazole-3-carboxylate
CID 162419321
Dimethyl spiro[1,4-dihydropyrazole-5,9'-thioxanthene]-3,4-dicarboxylate
CID 337941
Diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 4575855
methyl 4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11834979

Frequently Asked Questions

What is the IUPAC name of diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (CID 6548476) is diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is CCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is UFBGIOJISDMOII-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-26-19(24)17-18(20(25)27-4-2)22-23-21(17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,23H,3-4H2,1-2H3/t17-/m0/s1.
What are the key properties of diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 6548476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).