3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

C11H16N4O4 — CID 4771515

IUPAC3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nn(CCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-9-10(15(17)18)8-14(12-9)3-2-11(16)13-4-6-19-7-5-13/h8H,2-7H2,1H3
InChIKeyJXAZRQSLUXNANB-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.35
Rot. Bonds4

About 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 4771515) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID4771515
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1nn(CCC(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O4/c1-9-10(15(17)18)8-14(12-9)3-2-11(16)13-4-6-19-7-5-13/h8H,2-7H2,1H3
InChIKeyJXAZRQSLUXNANB-UHFFFAOYSA-N
XLogP0.35
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.35
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-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (CID 4771515) is 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is Cc1nn(CCC(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is JXAZRQSLUXNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-9-10(15(17)18)8-14(12-9)3-2-11(16)13-4-6-19-7-5-13/h8H,2-7H2,1H3.
What are the key properties of 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 268.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 4771515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).