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

C10H12N4O7 — CID 62112095

IUPAC2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C10H12N4O7/c15-8(5-13-4-3-7(12-13)14(20)21)11-6(10(18)19)1-2-9(16)17/h3-4,6H,1-2,5H2,(H,11,15)(H,16,17)(H,18,19)
InChIKeyXQUYMFSAXZMJET-UHFFFAOYSA-N
MW300.23 g/mol
LogP-0.77
Rot. Bonds8

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

2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid (PubChem CID 62112095) has the molecular formula C10H12N4O7 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
PubChem CID62112095
Molecular FormulaC10H12N4O7
Molecular Weight300.23 g/mol
Exact Mass300.07
IUPAC Name2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C10H12N4O7/c15-8(5-13-4-3-7(12-13)14(20)21)11-6(10(18)19)1-2-9(16)17/h3-4,6H,1-2,5H2,(H,11,15)(H,16,17)(H,18,19)
InChIKeyXQUYMFSAXZMJET-UHFFFAOYSA-N
XLogP-0.77
TPSA164.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
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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Related Compounds

(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
2-(3-nitropyrazol-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725978
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
6-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63643071
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 66003089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid (CID 62112095) is 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid?
The InChIKey is XQUYMFSAXZMJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O7/c15-8(5-13-4-3-7(12-13)14(20)21)11-6(10(18)19)1-2-9(16)17/h3-4,6H,1-2,5H2,(H,11,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid?
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid has a molecular weight of 300.23 g/mol, XLogP of -0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 62112095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).