dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

C19H18N2O4 — CID 13017116

IUPACdimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C19H18N2O4/c1-24-17(22)15-16(18(23)25-2)20-21-19(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,21H,1-2H3
InChIKeyMGPTZXQRFUHGHI-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.85
Rot. Bonds4

About dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate

dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 13017116) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID13017116
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namedimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C19H18N2O4/c1-24-17(22)15-16(18(23)25-2)20-21-19(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,21H,1-2H3
InChIKeyMGPTZXQRFUHGHI-UHFFFAOYSA-N
XLogP1.85
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Dicarbomethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874568
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
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
methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 827537
diethyl (4R)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 1036393

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate (CID 13017116) is dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is MGPTZXQRFUHGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-17(22)15-16(18(23)25-2)20-21-19(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,21H,1-2H3.
What are the key properties of dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 13017116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).