methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate

C14H14N2O4 — CID 11832588

IUPACmethyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)C2=NN(c3ccccc3)[C@@H](C)[C@@H]21
InChIInChI=1S/C14H14N2O4/c1-8-10-11(13(17)20-12(10)14(18)19-2)15-16(8)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10-,12+/m0/s1
InChIKeyTZMNWLSBHBZREK-PTOFAABTSA-N
MW274.28 g/mol
LogP0.97
Rot. Bonds2

About methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate

methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate (PubChem CID 11832588) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate
PubChem CID11832588
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)C2=NN(c3ccccc3)[C@@H](C)[C@@H]21
InChIInChI=1S/C14H14N2O4/c1-8-10-11(13(17)20-12(10)14(18)19-2)15-16(8)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10-,12+/m0/s1
InChIKeyTZMNWLSBHBZREK-PTOFAABTSA-N
XLogP0.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate?
The IUPAC name of methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate (CID 11832588) is methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate.
What is the SMILES notation for methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate?
The canonical SMILES for methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate is COC(=O)[C@@H]1OC(=O)C2=NN(c3ccccc3)[C@@H](C)[C@@H]21.
What is the InChIKey of methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate?
The InChIKey is TZMNWLSBHBZREK-PTOFAABTSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-10-11(13(17)20-12(10)14(18)19-2)15-16(8)9-6-4-3-5-7-9/h3-8,10,12H,1-2H3/t8-,10-,12+/m0/s1.
What are the key properties of methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate?
methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,4R)-3-methyl-6-oxo-2-phenyl-3a,4-dihydro-3H-furo[3,4-c]pyrazole-4-carboxylate is sourced from PubChem (CID 11832588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).