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

C10H14N4O5 — CID 113415838

IUPAC2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(C)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(10(16)17)7(2)11-9(15)5-13-4-3-8(12-13)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyDFKPWEPMEKAHRN-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.02
Rot. Bonds6

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

2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 113415838) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID113415838
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(C)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(10(16)17)7(2)11-9(15)5-13-4-3-8(12-13)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,11,15)(H,16,17)
InChIKeyDFKPWEPMEKAHRN-UHFFFAOYSA-N
XLogP0.02
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.02
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'}

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Related Compounds

(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
CID 62112095
2-(3-nitropyrazol-1-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725978
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-(2,6-dimethylphenyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521512
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55847698
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830
N-cyclopropyl-2-(3-nitropyrazol-1-yl)acetamide
CID 19521509

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid (CID 113415838) is 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid is CC(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DFKPWEPMEKAHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-6(10(16)17)7(2)11-9(15)5-13-4-3-8(12-13)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,11,15)(H,16,17).
What are the key properties of 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 113415838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).