2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid

C11H16N4O5 — CID 43469345

IUPAC2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-4-8(11(17)18)12-9(16)5-14-7(3)10(15(19)20)6(2)13-14/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyNFPKWTSIBFJYNL-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.39
Rot. Bonds6

About 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid

2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 43469345) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID43469345
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-4-8(11(17)18)12-9(16)5-14-7(3)10(15(19)20)6(2)13-14/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18)
InChIKeyNFPKWTSIBFJYNL-UHFFFAOYSA-N
XLogP0.39
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.39
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

(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51202421
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid (CID 43469345) is 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NFPKWTSIBFJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-8(11(17)18)12-9(16)5-14-7(3)10(15(19)20)6(2)13-14/h8H,4-5H2,1-3H3,(H,12,16)(H,17,18).
What are the key properties of 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43469345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).