4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine

C9H13FN4O2 — CID 58464755

IUPAC4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)CC1
InChIInChI=1S/C9H13FN4O2/c1-12-9(8(6-11-12)14(15)16)13-4-2-7(10)3-5-13/h6-7H,2-5H2,1H3
InChIKeyHGBNYVBAXSWVEJ-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.27
Rot. Bonds2

About 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine

4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine (PubChem CID 58464755) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine.

Molecular Properties

Compound Name4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
PubChem CID58464755
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)CC1
InChIInChI=1S/C9H13FN4O2/c1-12-9(8(6-11-12)14(15)16)13-4-2-7(10)3-5-13/h6-7H,2-5H2,1H3
InChIKeyHGBNYVBAXSWVEJ-UHFFFAOYSA-N
XLogP1.27
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.27
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 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The IUPAC name of 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine (CID 58464755) is 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine.
What is the SMILES notation for 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The canonical SMILES for 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine is Cn1ncc([N+](=O)[O-])c1N1CCC(F)CC1.
What is the InChIKey of 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
The InChIKey is HGBNYVBAXSWVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-12-9(8(6-11-12)14(15)16)13-4-2-7(10)3-5-13/h6-7H,2-5H2,1H3.
What are the key properties of 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine?
4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine has a molecular weight of 228.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)piperidine is sourced from PubChem (CID 58464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).