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

C13H14N2O4 — CID 6543916

IUPACdimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-18-12(16)10-9(8-6-4-3-5-7-8)11(15-14-10)13(17)19-2/h3-7,9-10,14H,1-2H3/t9-,10+/m1/s1
InChIKeyCWGFYGRDBKQLLT-ZJUUUORDSA-N
MW262.26 g/mol
LogP0.44
Rot. Bonds3

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

dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 6543916) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
PubChem CID6543916
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namedimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1
InChIInChI=1S/C13H14N2O4/c1-18-12(16)10-9(8-6-4-3-5-7-8)11(15-14-10)13(17)19-2/h3-7,9-10,14H,1-2H3/t9-,10+/m1/s1
InChIKeyCWGFYGRDBKQLLT-ZJUUUORDSA-N
XLogP0.44
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate (CID 6543916) is dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is COC(=O)C1=NN[C@H](C(=O)OC)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is CWGFYGRDBKQLLT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-12(16)10-9(8-6-4-3-5-7-8)11(15-14-10)13(17)19-2/h3-7,9-10,14H,1-2H3/t9-,10+/m1/s1.
What are the key properties of dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate?
dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 6543916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).