1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol

C13H22N4O3 — CID 106837306

IUPAC1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)O)CC1
InChIInChI=1S/C13H22N4O3/c1-4-16-13(12(17(19)20)9(2)14-16)15-7-5-11(6-8-15)10(3)18/h10-11,18H,4-8H2,1-3H3
InChIKeyJBFSAONPYIOQPZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.72
Rot. Bonds4

About 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol

1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol (PubChem CID 106837306) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
PubChem CID106837306
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)O)CC1
InChIInChI=1S/C13H22N4O3/c1-4-16-13(12(17(19)20)9(2)14-16)15-7-5-11(6-8-15)10(3)18/h10-11,18H,4-8H2,1-3H3
InChIKeyJBFSAONPYIOQPZ-UHFFFAOYSA-N
XLogP1.72
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.72
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 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol (CID 106837306) is 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol is CCn1nc(C)c([N+](=O)[O-])c1N1CCC(C(C)O)CC1.
What is the InChIKey of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol?
The InChIKey is JBFSAONPYIOQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-16-13(12(17(19)20)9(2)14-16)15-7-5-11(6-8-15)10(3)18/h10-11,18H,4-8H2,1-3H3.
What are the key properties of 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol?
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol has a molecular weight of 282.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol is sourced from PubChem (CID 106837306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).