(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine

C10H13FN4O2 — CID 177354867

IUPAC(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2ncc([N+](=O)[O-])cc2F)CCN1
InChIInChI=1S/C10H13FN4O2/c1-7-6-14(3-2-12-7)10-9(11)4-8(5-13-10)15(16)17/h4-5,7,12H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyMDSJOHUTWKHQSA-ZETCQYMHSA-N
MW240.24 g/mol
LogP0.93
Rot. Bonds2

About (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine

(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine (PubChem CID 177354867) has the molecular formula C10H13FN4O2 and a molecular weight of 240.24 g/mol. Its IUPAC name is (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine
PubChem CID177354867
Molecular FormulaC10H13FN4O2
Molecular Weight240.24 g/mol
Exact Mass240.10
IUPAC Name(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2ncc([N+](=O)[O-])cc2F)CCN1
InChIInChI=1S/C10H13FN4O2/c1-7-6-14(3-2-12-7)10-9(11)4-8(5-13-10)15(16)17/h4-5,7,12H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyMDSJOHUTWKHQSA-ZETCQYMHSA-N
XLogP0.93
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
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'}

Analyze (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine (CID 177354867) is (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine is C[C@H]1CN(c2ncc([N+](=O)[O-])cc2F)CCN1.
What is the InChIKey of (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine?
The InChIKey is MDSJOHUTWKHQSA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13FN4O2/c1-7-6-14(3-2-12-7)10-9(11)4-8(5-13-10)15(16)17/h4-5,7,12H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine?
(3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine has a molecular weight of 240.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-fluoro-5-nitro-2-pyridinyl)-3-methylpiperazine is sourced from PubChem (CID 177354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).