1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine

C12H22N5O3+ — CID 7189117

IUPAC1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCC[NH+]2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3/p+1
InChIKeyUZWQLPGLCXYHCE-UHFFFAOYSA-O
MW284.34 g/mol
LogP-0.65
Rot. Bonds6

About 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine

1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine (PubChem CID 7189117) has the molecular formula C12H22N5O3+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine
PubChem CID7189117
Molecular FormulaC12H22N5O3+
Molecular Weight284.34 g/mol
Exact Mass284.17
IUPAC Name1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCC[NH+]2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3/p+1
InChIKeyUZWQLPGLCXYHCE-UHFFFAOYSA-O
XLogP-0.65
TPSA86.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine (CID 7189117) is 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine is Cc1nn(C)c(NCCC[NH+]2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine?
The InChIKey is UZWQLPGLCXYHCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine?
1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine has a molecular weight of 284.34 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(3-morpholin-4-ium-4-ylpropyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 7189117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).