4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide

C10H16N5O4+ — CID 54523747

IUPAC4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide
SMILESCn1cc(NC(=O)[N+]2(C)CCOCC2)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15N5O4/c1-13-7-8(9(12-13)14(17)18)11-10(16)15(2)3-5-19-6-4-15/h7H,3-6H2,1-2H3/p+1
InChIKeyAYJATVDALLNUJY-UHFFFAOYSA-O
MW270.27 g/mol
LogP0.34
Rot. Bonds2

About 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide

4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide (PubChem CID 54523747) has the molecular formula C10H16N5O4+ and a molecular weight of 270.27 g/mol. Its IUPAC name is 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide
PubChem CID54523747
Molecular FormulaC10H16N5O4+
Molecular Weight270.27 g/mol
Exact Mass270.12
IUPAC Name4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide
SMILESCn1cc(NC(=O)[N+]2(C)CCOCC2)c([N+](=O)[O-])n1
InChIInChI=1S/C10H15N5O4/c1-13-7-8(9(12-13)14(17)18)11-10(16)15(2)3-5-19-6-4-15/h7H,3-6H2,1-2H3/p+1
InChIKeyAYJATVDALLNUJY-UHFFFAOYSA-O
XLogP0.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.34
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide?
The IUPAC name of 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide (CID 54523747) is 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide.
What is the SMILES notation for 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide?
The canonical SMILES for 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide is Cn1cc(NC(=O)[N+]2(C)CCOCC2)c([N+](=O)[O-])n1.
What is the InChIKey of 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide?
The InChIKey is AYJATVDALLNUJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N5O4/c1-13-7-8(9(12-13)14(17)18)11-10(16)15(2)3-5-19-6-4-15/h7H,3-6H2,1-2H3/p+1.
What are the key properties of 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide?
4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide has a molecular weight of 270.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-methyl-3-nitropyrazol-4-yl)morpholin-4-ium-4-carboxamide is sourced from PubChem (CID 54523747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).