3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine

C12H20N4O3 — CID 66011752

IUPAC3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine
SMILESCC(C)c1nn(C)c(OC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)19-9-5-4-6-13-7-9/h8-9,13H,4-7H2,1-3H3
InChIKeyHNCWPLWZAFXNCV-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.58
Rot. Bonds4

About 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine

3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine (PubChem CID 66011752) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine.

Molecular Properties

Compound Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine
PubChem CID66011752
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine
SMILESCC(C)c1nn(C)c(OC2CCCNC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)19-9-5-4-6-13-7-9/h8-9,13H,4-7H2,1-3H3
InChIKeyHNCWPLWZAFXNCV-UHFFFAOYSA-N
XLogP1.58
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine?
The IUPAC name of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine (CID 66011752) is 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine.
What is the SMILES notation for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine?
The canonical SMILES for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine is CC(C)c1nn(C)c(OC2CCCNC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine?
The InChIKey is HNCWPLWZAFXNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)10-11(16(17)18)12(15(3)14-10)19-9-5-4-6-13-7-9/h8-9,13H,4-7H2,1-3H3.
What are the key properties of 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine?
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine has a molecular weight of 268.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)oxypiperidine is sourced from PubChem (CID 66011752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).