methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate

C17H19N3O2 — CID 71940106

IUPACmethyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(c3ccccc3)CC2)nn1
InChIInChI=1S/C17H19N3O2/c1-22-17(21)15-7-8-16(19-18-15)20-11-9-14(10-12-20)13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3
InChIKeyQRPPDLKKWLPMKK-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.65
Rot. Bonds3

About methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate

methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate (PubChem CID 71940106) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate
PubChem CID71940106
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namemethyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(c3ccccc3)CC2)nn1
InChIInChI=1S/C17H19N3O2/c1-22-17(21)15-7-8-16(19-18-15)20-11-9-14(10-12-20)13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3
InChIKeyQRPPDLKKWLPMKK-UHFFFAOYSA-N
XLogP2.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate (CID 71940106) is methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCC(c3ccccc3)CC2)nn1.
What is the InChIKey of methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate?
The InChIKey is QRPPDLKKWLPMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-22-17(21)15-7-8-16(19-18-15)20-11-9-14(10-12-20)13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3.
What are the key properties of methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate?
methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-phenylpiperidin-1-yl)pyridazine-3-carboxylate is sourced from PubChem (CID 71940106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).