3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

C13H19FN4O3 — CID 118288917

IUPAC3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C2COC2)CC1(C)F
InChIInChI=1S/C13H19FN4O3/c1-9-11(18(19)20)5-15-17(9)12-3-4-16(8-13(12,2)14)10-6-21-7-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyDSQPQDMRZMSNNG-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.47
Rot. Bonds3

About 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine

3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (PubChem CID 118288917) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
PubChem CID118288917
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine
SMILESCc1c([N+](=O)[O-])cnn1C1CCN(C2COC2)CC1(C)F
InChIInChI=1S/C13H19FN4O3/c1-9-11(18(19)20)5-15-17(9)12-3-4-16(8-13(12,2)14)10-6-21-7-10/h5,10,12H,3-4,6-8H2,1-2H3
InChIKeyDSQPQDMRZMSNNG-UHFFFAOYSA-N
XLogP1.47
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The IUPAC name of 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine (CID 118288917) is 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The canonical SMILES for 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is Cc1c([N+](=O)[O-])cnn1C1CCN(C2COC2)CC1(C)F.
What is the InChIKey of 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
The InChIKey is DSQPQDMRZMSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3/c1-9-11(18(19)20)5-15-17(9)12-3-4-16(8-13(12,2)14)10-6-21-7-10/h5,10,12H,3-4,6-8H2,1-2H3.
What are the key properties of 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine?
3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine has a molecular weight of 298.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-4-(5-methyl-4-nitropyrazol-1-yl)-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 118288917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).