4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid

C12H18N4O5 — CID 115292224

IUPAC4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O5/c1-3-15-10(9(16(19)20)8(2)14-15)13-12(11(17)18)4-6-21-7-5-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeySTIDZELBJYMCLN-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.17
Rot. Bonds5

About 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid

4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid (PubChem CID 115292224) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
PubChem CID115292224
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N4O5/c1-3-15-10(9(16(19)20)8(2)14-15)13-12(11(17)18)4-6-21-7-5-12/h13H,3-7H2,1-2H3,(H,17,18)
InChIKeySTIDZELBJYMCLN-UHFFFAOYSA-N
XLogP1.17
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid (CID 115292224) is 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid is CCn1nc(C)c([N+](=O)[O-])c1NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid?
The InChIKey is STIDZELBJYMCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-3-15-10(9(16(19)20)8(2)14-15)13-12(11(17)18)4-6-21-7-5-12/h13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid?
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).