3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine

C17H19ClN4O2 — CID 174509498

IUPAC3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine
SMILESO=[N+]([O-])c1ccc(CCC2CCN(c3ccnnc3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2/c18-17-16(7-10-19-20-17)21-11-8-14(9-12-21)2-1-13-3-5-15(6-4-13)22(23)24/h3-7,10,14H,1-2,8-9,11-12H2
InChIKeyOHYGTYXOCPOIBC-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.89
Rot. Bonds5

About 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine

3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine (PubChem CID 174509498) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine.

Molecular Properties

Compound Name3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine
PubChem CID174509498
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine
SMILESO=[N+]([O-])c1ccc(CCC2CCN(c3ccnnc3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2/c18-17-16(7-10-19-20-17)21-11-8-14(9-12-21)2-1-13-3-5-15(6-4-13)22(23)24/h3-7,10,14H,1-2,8-9,11-12H2
InChIKeyOHYGTYXOCPOIBC-UHFFFAOYSA-N
XLogP3.89
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine?
The IUPAC name of 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine (CID 174509498) is 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine.
What is the SMILES notation for 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine?
The canonical SMILES for 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine is O=[N+]([O-])c1ccc(CCC2CCN(c3ccnnc3Cl)CC2)cc1.
What is the InChIKey of 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine?
The InChIKey is OHYGTYXOCPOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-17-16(7-10-19-20-17)21-11-8-14(9-12-21)2-1-13-3-5-15(6-4-13)22(23)24/h3-7,10,14H,1-2,8-9,11-12H2.
What are the key properties of 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine?
3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine has a molecular weight of 346.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[2-(4-nitrophenyl)ethyl]piperidin-1-yl]pyridazine is sourced from PubChem (CID 174509498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).