dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate

C25H20N2O5 — CID 1211347

IUPACdimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc3ccccc3c2)=NN(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C25H20N2O5/c1-31-24(29)20-15-21(23(28)18-13-12-16-8-6-7-9-17(16)14-18)26-27(22(20)25(30)32-2)19-10-4-3-5-11-19/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyGUZBGWNEPBSXDC-QFIPXVFZSA-N
MW428.44 g/mol
LogP3.54
Rot. Bonds5

About dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate

dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate (PubChem CID 1211347) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
PubChem CID1211347
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namedimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate
SMILESCOC(=O)C1=CC(C(=O)c2ccc3ccccc3c2)=NN(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C25H20N2O5/c1-31-24(29)20-15-21(23(28)18-13-12-16-8-6-7-9-17(16)14-18)26-27(22(20)25(30)32-2)19-10-4-3-5-11-19/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyGUZBGWNEPBSXDC-QFIPXVFZSA-N
XLogP3.54
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate (CID 1211347) is dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate is COC(=O)C1=CC(C(=O)c2ccc3ccccc3c2)=NN(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
The InChIKey is GUZBGWNEPBSXDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-24(29)20-15-21(23(28)18-13-12-16-8-6-7-9-17(16)14-18)26-27(22(20)25(30)32-2)19-10-4-3-5-11-19/h3-15,22H,1-2H3/t22-/m0/s1.
What are the key properties of dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate?
dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-6-(naphthalene-2-carbonyl)-2-phenyl-3H-pyridazine-3,4-dicarboxylate is sourced from PubChem (CID 1211347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).