1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C12H16N4O5 — CID 61060321

IUPAC1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H16N4O5/c17-10(8-15-7-4-9(14-15)16(20)21)13-12(11(18)19)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,17)(H,18,19)
InChIKeyFHSQGVJFAQOFIA-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.69
Rot. Bonds5

About 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 61060321) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID61060321
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H16N4O5/c17-10(8-15-7-4-9(14-15)16(20)21)13-12(11(18)19)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,17)(H,18,19)
InChIKeyFHSQGVJFAQOFIA-UHFFFAOYSA-N
XLogP0.69
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
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'}

Analyze 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-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-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 61060321) is 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(Cn1ccc([N+](=O)[O-])n1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FHSQGVJFAQOFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-10(8-15-7-4-9(14-15)16(20)21)13-12(11(18)19)5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,17)(H,18,19).
What are the key properties of 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-nitropyrazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61060321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).