dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate

C14H16N2O4 — CID 10540398

IUPACdimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](c2ccc(C)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-8-4-6-9(7-5-8)11-10(13(17)19-2)12(16-15-11)14(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyWXAXGYYBUSDQHT-GHMZBOCLSA-N
MW276.29 g/mol
LogP0.96
Rot. Bonds3

About dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate

dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate (PubChem CID 10540398) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
PubChem CID10540398
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namedimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](c2ccc(C)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-8-4-6-9(7-5-8)11-10(13(17)19-2)12(16-15-11)14(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyWXAXGYYBUSDQHT-GHMZBOCLSA-N
XLogP0.96
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.96
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
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
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
dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
CID 139248781
ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409
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
methyl 4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11834979
methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 59664794
5-O-ethyl 3-O-methyl 4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 141731801

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate (CID 10540398) is dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate is COC(=O)C1=NN[C@H](c2ccc(C)cc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The InChIKey is WXAXGYYBUSDQHT-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-4-6-9(7-5-8)11-10(13(17)19-2)12(16-15-11)14(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1.
What are the key properties of dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5S)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 10540398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).