dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate

C15H16N2O5 — CID 12528248

IUPACdimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(C(C)=O)=NN(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C15H16N2O5/c1-9(18)12-11(14(19)21-2)13(15(20)22-3)17(16-12)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3/t11-,13-/m1/s1
InChIKeyKTCOESHXEDWQTQ-DGCLKSJQSA-N
MW304.30 g/mol
LogP0.78
Rot. Bonds4

About dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate

dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 12528248) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID12528248
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namedimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(C(C)=O)=NN(c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C15H16N2O5/c1-9(18)12-11(14(19)21-2)13(15(20)22-3)17(16-12)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3/t11-,13-/m1/s1
InChIKeyKTCOESHXEDWQTQ-DGCLKSJQSA-N
XLogP0.78
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (CID 12528248) is dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)[C@@H]1C(C(C)=O)=NN(c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is KTCOESHXEDWQTQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(18)12-11(14(19)21-2)13(15(20)22-3)17(16-12)10-7-5-4-6-8-10/h4-8,11,13H,1-3H3/t11-,13-/m1/s1.
What are the key properties of dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4S)-5-acetyl-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 12528248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).