4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine

C13H22N4O3 — CID 66017346

IUPAC4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine
SMILESCCCc1nn(C)c(OCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-4-11-12(17(18)19)13(16(2)15-11)20-9-10-5-7-14-8-6-10/h10,14H,3-9H2,1-2H3
InChIKeyWRULPEJKDAETHA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.66
Rot. Bonds6

About 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine

4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine (PubChem CID 66017346) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine.

Molecular Properties

Compound Name4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine
PubChem CID66017346
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine
SMILESCCCc1nn(C)c(OCC2CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-4-11-12(17(18)19)13(16(2)15-11)20-9-10-5-7-14-8-6-10/h10,14H,3-9H2,1-2H3
InChIKeyWRULPEJKDAETHA-UHFFFAOYSA-N
XLogP1.66
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.66
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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Related Compounds

[2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]cyclopentyl]methanamine
CID 66019673
3-ethyl-1-methyl-4-nitro-N-(piperidin-4-ylmethyl)pyrazol-5-amine
CID 66016615
3-[2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxyethyl]piperidine
CID 66014859
1-methyl-4-nitro-N,3-dipropyl-N-pyrrolidin-3-ylpyrazol-5-amine
CID 66018288
N-methyl-1-[3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclobutyl]methanamine
CID 66020059
3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxy-4-methylpiperidine
CID 102954468
[2-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxycyclohexyl]methanamine
CID 66019671
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
CID 66014291
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
3-methyl-5-(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxyphenol
CID 107680440
1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine?
The IUPAC name of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine (CID 66017346) is 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine.
What is the SMILES notation for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine?
The canonical SMILES for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine is CCCc1nn(C)c(OCC2CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine?
The InChIKey is WRULPEJKDAETHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-4-11-12(17(18)19)13(16(2)15-11)20-9-10-5-7-14-8-6-10/h10,14H,3-9H2,1-2H3.
What are the key properties of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine?
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine has a molecular weight of 282.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)oxymethyl]piperidine is sourced from PubChem (CID 66017346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).