1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid

C8H11N3O4 — CID 19619916

IUPAC1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
SMILESCC(C)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H11N3O4/c1-5(2)4-10-6(8(12)13)3-7(9-10)11(14)15/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyHUTYHWJQIYDXFI-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.15
Rot. Bonds4

About 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid

1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619916) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
PubChem CID19619916
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid
SMILESCC(C)Cn1nc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H11N3O4/c1-5(2)4-10-6(8(12)13)3-7(9-10)11(14)15/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyHUTYHWJQIYDXFI-UHFFFAOYSA-N
XLogP1.15
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid (CID 19619916) is 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid is CC(C)Cn1nc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
The InChIKey is HUTYHWJQIYDXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5(2)4-10-6(8(12)13)3-7(9-10)11(14)15/h3,5H,4H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid?
1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).