[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate

C22H19Cl2N3O2 — CID 13362214

IUPAC[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate
SMILESO=C(OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2N3O2/c23-16-7-5-15(6-8-16)22(28)29-17-11-13-27(14-12-17)21-10-9-20(25-26-21)18-3-1-2-4-19(18)24/h1-10,17H,11-14H2
InChIKeyOUQNMRYSBSWBLQ-UHFFFAOYSA-N
MW428.32 g/mol
LogP5.28
Rot. Bonds4

About [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate

[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate (PubChem CID 13362214) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate
PubChem CID13362214
Molecular FormulaC22H19Cl2N3O2
Molecular Weight428.32 g/mol
Exact Mass427.09
IUPAC Name[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate
SMILESO=C(OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2N3O2/c23-16-7-5-15(6-8-16)22(28)29-17-11-13-27(14-12-17)21-10-9-20(25-26-21)18-3-1-2-4-19(18)24/h1-10,17H,11-14H2
InChIKeyOUQNMRYSBSWBLQ-UHFFFAOYSA-N
XLogP5.28
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate?
The IUPAC name of [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate (CID 13362214) is [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate is O=C(OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate?
The InChIKey is OUQNMRYSBSWBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2/c23-16-7-5-15(6-8-16)22(28)29-17-11-13-27(14-12-17)21-10-9-20(25-26-21)18-3-1-2-4-19(18)24/h1-10,17H,11-14H2.
What are the key properties of [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate?
[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate has a molecular weight of 428.32 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] 4-chlorobenzoate is sourced from PubChem (CID 13362214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).