3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine

C11H18N4O3 — CID 137355679

IUPAC3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine
SMILESCc1c([N+](=O)[O-])cnn1CCN1CCOCC1C
InChIInChI=1S/C11H18N4O3/c1-9-8-18-6-5-13(9)3-4-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyKKFBDQNGSHITHV-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.82
Rot. Bonds4

About 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine

3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine (PubChem CID 137355679) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine
PubChem CID137355679
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine
SMILESCc1c([N+](=O)[O-])cnn1CCN1CCOCC1C
InChIInChI=1S/C11H18N4O3/c1-9-8-18-6-5-13(9)3-4-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3
InChIKeyKKFBDQNGSHITHV-UHFFFAOYSA-N
XLogP0.82
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.82
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-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine?
The IUPAC name of 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine (CID 137355679) is 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine.
What is the SMILES notation for 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine?
The canonical SMILES for 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine is Cc1c([N+](=O)[O-])cnn1CCN1CCOCC1C.
What is the InChIKey of 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine?
The InChIKey is KKFBDQNGSHITHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-9-8-18-6-5-13(9)3-4-14-10(2)11(7-12-14)15(16)17/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine?
3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine has a molecular weight of 254.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(5-methyl-4-nitropyrazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 137355679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).