dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate

C15H18N2O4 — CID 139248781

IUPACdimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NN[C@@H](CCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C15H18N2O4/c1-20-14(18)12-11(16-17-13(12)15(19)21-2)9-8-10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWKIYSJWAEVMZEY-RYUDHWBXSA-N
MW290.32 g/mol
LogP0.91
Rot. Bonds5

About dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate

dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate (PubChem CID 139248781) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
PubChem CID139248781
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namedimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)C1=NN[C@@H](CCc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C15H18N2O4/c1-20-14(18)12-11(16-17-13(12)15(19)21-2)9-8-10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWKIYSJWAEVMZEY-RYUDHWBXSA-N
XLogP0.91
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
CID 272609
CID 272609
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
3,4-Dicarbomethoxy-5-trifluoromethyl-5-(p-tolyl)-2-pyrazoline
CID 14874568
5-O-tert-butyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 3517993
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
5-O-ethyl 3-O-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 272635
4,5-Dihydropyrazole, 3-carboethoxy-4-phenyl-5-carbomethoxy-
CID 598739
Dimethyl 5,5-diphenyl-1,4-dihydropyrazole-3,4-dicarboxylate
CID 13017116
ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate (CID 139248781) is dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate is COC(=O)C1=NN[C@@H](CCc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
The InChIKey is WKIYSJWAEVMZEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-20-14(18)12-11(16-17-13(12)15(19)21-2)9-8-10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate?
dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate has a molecular weight of 290.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-5-(2-phenylethyl)-4,5-dihydro-1H-pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 139248781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).