1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid

C12H18N4O4 — CID 102776507

IUPAC1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(N2CCC(C)C2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-5-7(2)9(15)12(17)18/h7,9H,4-6H2,1-3H3,(H,17,18)
InChIKeyPECYQHPZXWBXQZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.19
Rot. Bonds4

About 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776507) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776507
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(N2CCC(C)C2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-5-7(2)9(15)12(17)18/h7,9H,4-6H2,1-3H3,(H,17,18)
InChIKeyPECYQHPZXWBXQZ-UHFFFAOYSA-N
XLogP1.19
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776507) is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid is CCc1nn(C)c(N2CCC(C)C2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is PECYQHPZXWBXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-4-8-10(16(19)20)11(14(3)13-8)15-6-5-7(2)9(15)12(17)18/h7,9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid?
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).