3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine

C16H19ClN4 — CID 104513474

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine
SMILESClc1ccc(CN2CCN(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C16H19ClN4/c17-16-7-6-15(18-19-16)13-21-10-8-20(9-11-21)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyWKEGBOHUOCWZIA-UHFFFAOYSA-N
MW302.81 g/mol
LogP2.45
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine

3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine (PubChem CID 104513474) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine
PubChem CID104513474
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine
SMILESClc1ccc(CN2CCN(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C16H19ClN4/c17-16-7-6-15(18-19-16)13-21-10-8-20(9-11-21)12-14-4-2-1-3-5-14/h1-7H,8-13H2
InChIKeyWKEGBOHUOCWZIA-UHFFFAOYSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-chloropyridazin-3-yl)methyl]morpholine
CID 104513452
3-chloro-6-[(4-propan-2-ylpiperazin-1-yl)methyl]pyridazine
CID 59543422
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-chloro-6-(piperazin-1-ylmethyl)pyridazine;hydrochloride
CID 71639868
1-[4-[(6-chloropyridazin-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 113421318
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-amine
CID 71643836
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264
4-[(4-benzylpiperazin-1-yl)methyl]-1,3-thiazole
CID 51073552
4-[(6-chloropyridazin-3-yl)methyl]-2-ethylmorpholine
CID 104513534
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine (CID 104513474) is 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine is Clc1ccc(CN2CCN(Cc3ccccc3)CC2)nn1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine?
The InChIKey is WKEGBOHUOCWZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c17-16-7-6-15(18-19-16)13-21-10-8-20(9-11-21)12-14-4-2-1-3-5-14/h1-7H,8-13H2.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine?
3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine has a molecular weight of 302.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-6-chloropyridazine is sourced from PubChem (CID 104513474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).