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

C14H16N2O4 — CID 102308433

IUPACdimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)=NN(C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-16-12(14(18)20-3)10(13(17)19-2)11(15-16)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1
InChIKeyDDPKOPIJKRGIEF-JQWIXIFHSA-N
MW276.29 g/mol
LogP0.67
Rot. Bonds3

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

dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 102308433) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID102308433
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namedimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)=NN(C)[C@@H]1C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-16-12(14(18)20-3)10(13(17)19-2)11(15-16)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1
InChIKeyDDPKOPIJKRGIEF-JQWIXIFHSA-N
XLogP0.67
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (CID 102308433) is dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)[C@H]1C(c2ccccc2)=NN(C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is DDPKOPIJKRGIEF-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-16-12(14(18)20-3)10(13(17)19-2)11(15-16)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3/t10-,12-/m0/s1.
What are the key properties of dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R)-2-methyl-5-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 102308433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).