1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride

C20H20Cl2N4O3 — CID 120768093

IUPAC1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3cccnc3)o2)c(Cl)c1
InChIInChI=1S/C20H19ClN4O3.ClH/c21-18-10-15(25(26)27)3-5-17(18)20-6-4-16(28-20)13-24-9-8-23-12-19(24)14-2-1-7-22-11-14;/h1-7,10-11,19,23H,8-9,12-13H2;1H
InChIKeyJAXGHUXYSDWJJO-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.47
Rot. Bonds5

About 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride

1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120768093) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120768093
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Name1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3cccnc3)o2)c(Cl)c1
InChIInChI=1S/C20H19ClN4O3.ClH/c21-18-10-15(25(26)27)3-5-17(18)20-6-4-16(28-20)13-24-9-8-23-12-19(24)14-2-1-7-22-11-14;/h1-7,10-11,19,23H,8-9,12-13H2;1H
InChIKeyJAXGHUXYSDWJJO-UHFFFAOYSA-N
XLogP4.47
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754497
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(3-chlorothiophen-2-yl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120846434
1-(1-benzofuran-2-ylmethyl)-2-pyridin-3-ylpiperazine
CID 120767732
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754425
N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755599
5-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,3-oxazole;dihydrochloride
CID 120754848
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2-pyridin-3-ylpiperazine
CID 120767778
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120768093) is 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(-c2ccc(CN3CCNCC3c3cccnc3)o2)c(Cl)c1.
What is the InChIKey of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is JAXGHUXYSDWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3.ClH/c21-18-10-15(25(26)27)3-5-17(18)20-6-4-16(28-20)13-24-9-8-23-12-19(24)14-2-1-7-22-11-14;/h1-7,10-11,19,23H,8-9,12-13H2;1H.
What are the key properties of 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 435.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).