1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine

C21H20ClN5O2 — CID 133465658

IUPAC1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C21H20ClN5O2/c22-17-6-7-18(23-14-17)15-25-10-12-26(13-11-25)20-9-8-19(27(28)29)21(24-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyBKZPLIJZKIFDHE-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.03
Rot. Bonds5

About 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine

1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine (PubChem CID 133465658) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
PubChem CID133465658
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1-c1ccccc1
InChIInChI=1S/C21H20ClN5O2/c22-17-6-7-18(23-14-17)15-25-10-12-26(13-11-25)20-9-8-19(27(28)29)21(24-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyBKZPLIJZKIFDHE-UHFFFAOYSA-N
XLogP4.03
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.03
H-Bond Donors ≤ 50
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

2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]acetamide
CID 133408202
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191
3-methyl-5-[[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methyl]-1,2-oxazole
CID 133408182
4-(5-nitro-6-phenyl-2-pyridinyl)morpholine
CID 133407232
2-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-N-phenylacetamide
CID 133408645
6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465557
4-(5-nitro-6-phenyl-2-pyridinyl)-1,4-thiazepane
CID 133409700
N,N-dimethyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine-1-carboxamide
CID 133409262
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
1-[(5-chloro-2-pyridinyl)methyl]-4-(3-ethoxy-4-nitrophenyl)piperazine
CID 133465587
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
CID 133493134
1-methyl-4-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133408642

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine (CID 133465658) is 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)nc1-c1ccccc1.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine?
The InChIKey is BKZPLIJZKIFDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-17-6-7-18(23-14-17)15-25-10-12-26(13-11-25)20-9-8-19(27(28)29)21(24-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2.
What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine?
1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine has a molecular weight of 409.88 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine is sourced from PubChem (CID 133465658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).