4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid

C12H18N4O5 — CID 103079363

IUPAC4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1nn(C)cc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-4-15(10-7-21-6-8(10)12(17)18)11-9(16(19)20)5-14(2)13-11/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyKGBYXPWCHDDIOF-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.64
Rot. Bonds6

About 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid

4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid (PubChem CID 103079363) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
PubChem CID103079363
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(c1nn(C)cc1[N+](=O)[O-])C1COCC1C(=O)O
InChIInChI=1S/C12H18N4O5/c1-3-4-15(10-7-21-6-8(10)12(17)18)11-9(16(19)20)5-14(2)13-11/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKeyKGBYXPWCHDDIOF-UHFFFAOYSA-N
XLogP0.64
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
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-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid (CID 103079363) is 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid is CCCN(c1nn(C)cc1[N+](=O)[O-])C1COCC1C(=O)O.
What is the InChIKey of 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid?
The InChIKey is KGBYXPWCHDDIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-3-4-15(10-7-21-6-8(10)12(17)18)11-9(16(19)20)5-14(2)13-11/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid?
4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-nitropyrazol-3-yl)-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).