dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate

C15H15F3N2O4 — CID 14874568

IUPACdimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1C(=O)OC
InChIInChI=1S/C15H15F3N2O4/c1-8-4-6-9(7-5-8)14(15(16,17)18)10(12(21)23-2)11(19-20-14)13(22)24-3/h4-7,10,20H,1-3H3
InChIKeyHVWSJVISIAGFQK-UHFFFAOYSA-N
MW344.29 g/mol
LogP1.67
Rot. Bonds3

About dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate

dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 14874568) has the molecular formula C15H15F3N2O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID14874568
Molecular FormulaC15H15F3N2O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Namedimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1C(=O)OC
InChIInChI=1S/C15H15F3N2O4/c1-8-4-6-9(7-5-8)14(15(16,17)18)10(12(21)23-2)11(19-20-14)13(22)24-3/h4-7,10,20H,1-3H3
InChIKeyHVWSJVISIAGFQK-UHFFFAOYSA-N
XLogP1.67
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Carbethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874566
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
methyl 5,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272629
Methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
CID 68729295
Dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 13017116
dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 139248781
methyl 5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272634
Diethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 4575855
diethyl (4R)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 1036393
diethyl (4S)-5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 6548476
dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 10540398
dimethyl (4R,5R)-5-phenyl-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 21766364

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate (CID 14874568) is dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)C1=NNC(c2ccc(C)cc2)(C(F)(F)F)C1C(=O)OC.
What is the InChIKey of dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is HVWSJVISIAGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O4/c1-8-4-6-9(7-5-8)14(15(16,17)18)10(12(21)23-2)11(19-20-14)13(22)24-3/h4-7,10,20H,1-3H3.
What are the key properties of dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 344.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-methylphenyl)-5-(trifluoromethyl)-1,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 14874568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).