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

C9H13FN4O2 — CID 118288740

IUPAC3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESCN1CCC(n2cc([N+](=O)[O-])cn2)C(F)C1
InChIInChI=1S/C9H13FN4O2/c1-12-3-2-9(8(10)6-12)13-5-7(4-11-13)14(15)16/h4-5,8-9H,2-3,6H2,1H3
InChIKeyYTHLPBJUMOXMGW-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.01
Rot. Bonds2

About 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine

3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine (PubChem CID 118288740) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine.

Molecular Properties

Compound Name3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine
PubChem CID118288740
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine
SMILESCN1CCC(n2cc([N+](=O)[O-])cn2)C(F)C1
InChIInChI=1S/C9H13FN4O2/c1-12-3-2-9(8(10)6-12)13-5-7(4-11-13)14(15)16/h4-5,8-9H,2-3,6H2,1H3
InChIKeyYTHLPBJUMOXMGW-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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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Related Compounds

CID 19895
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CID 1512406
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CID 71743617
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CID 168304520
CID 168304520
CID 11355708
CID 11355708
CID 12565213
CID 12565213
CID 50999673
CID 50999673
CID 19614647
CID 19614647
CID 19618250
CID 19618250
CID 56604404
CID 56604404
CID 58464755
CID 58464755

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine?
The IUPAC name of 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine (CID 118288740) is 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine.
What is the SMILES notation for 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine?
The canonical SMILES for 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine is CN1CCC(n2cc([N+](=O)[O-])cn2)C(F)C1.
What is the InChIKey of 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine?
The InChIKey is YTHLPBJUMOXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-12-3-2-9(8(10)6-12)13-5-7(4-11-13)14(15)16/h4-5,8-9H,2-3,6H2,1H3.
What are the key properties of 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine?
3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine has a molecular weight of 228.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-4-(4-nitropyrazol-1-yl)piperidine is sourced from PubChem (CID 118288740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).