1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine

C17H19ClN4O2 — CID 133465545

IUPAC1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O2/c1-13-2-5-16(17(10-13)22(23)24)21-8-6-20(7-9-21)12-15-4-3-14(18)11-19-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVJOZMCKWCVNLNQ-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.27
Rot. Bonds4

About 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine

1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine (PubChem CID 133465545) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine
PubChem CID133465545
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19ClN4O2/c1-13-2-5-16(17(10-13)22(23)24)21-8-6-20(7-9-21)12-15-4-3-14(18)11-19-15/h2-5,10-11H,6-9,12H2,1H3
InChIKeyVJOZMCKWCVNLNQ-UHFFFAOYSA-N
XLogP3.27
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.27
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 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine (CID 133465545) is 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine is Cc1ccc(N2CCN(Cc3ccc(Cl)cn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The InChIKey is VJOZMCKWCVNLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-13-2-5-16(17(10-13)22(23)24)21-8-6-20(7-9-21)12-15-4-3-14(18)11-19-15/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine?
1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine has a molecular weight of 346.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-pyridinyl)methyl]-4-(4-methyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 133465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).