4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol

C13H22N4O3 — CID 82702221

IUPAC4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
SMILESCCc1nn(CC2(O)CCNCC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-10-12(17(19)20)11(4-2)16(15-10)9-13(18)5-7-14-8-6-13/h14,18H,3-9H2,1-2H3
InChIKeyDFKYLCDFKJZGCY-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.03
Rot. Bonds5

About 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol

4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol (PubChem CID 82702221) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
PubChem CID82702221
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
SMILESCCc1nn(CC2(O)CCNCC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-3-10-12(17(19)20)11(4-2)16(15-10)9-13(18)5-7-14-8-6-13/h14,18H,3-9H2,1-2H3
InChIKeyDFKYLCDFKJZGCY-UHFFFAOYSA-N
XLogP1.03
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
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 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol?
The IUPAC name of 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol (CID 82702221) is 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol is CCc1nn(CC2(O)CCNCC2)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol?
The InChIKey is DFKYLCDFKJZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-10-12(17(19)20)11(4-2)16(15-10)9-13(18)5-7-14-8-6-13/h14,18H,3-9H2,1-2H3.
What are the key properties of 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol?
4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol has a molecular weight of 282.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 82702221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).