1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H16N4O5 — CID 137147075

IUPAC1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C13H16N4O5/c18-12(8-6-11(15-14-8)17(21)22)16-9-4-2-1-3-7(9)5-10(16)13(19)20/h6-7,9-10H,1-5H2,(H,14,15)(H,19,20)
InChIKeyGCKFMCWAMJPZHO-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.18
Rot. Bonds3

About 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 137147075) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID137147075
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C13H16N4O5/c18-12(8-6-11(15-14-8)17(21)22)16-9-4-2-1-3-7(9)5-10(16)13(19)20/h6-7,9-10H,1-5H2,(H,14,15)(H,19,20)
InChIKeyGCKFMCWAMJPZHO-UHFFFAOYSA-N
XLogP1.18
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
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'}

Analyze 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 137147075) is 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GCKFMCWAMJPZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5/c18-12(8-6-11(15-14-8)17(21)22)16-9-4-2-1-3-7(9)5-10(16)13(19)20/h6-7,9-10H,1-5H2,(H,14,15)(H,19,20).
What are the key properties of 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-1H-pyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 137147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).