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

C11H16N4O5 — CID 62112257

IUPAC2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O5/c1-3-8(2)14(7-11(17)18)10(16)6-13-5-4-9(12-13)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyOUVNUWOICCIKJB-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.50
Rot. Bonds7

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

2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid (PubChem CID 62112257) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid
PubChem CID62112257
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O5/c1-3-8(2)14(7-11(17)18)10(16)6-13-5-4-9(12-13)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyOUVNUWOICCIKJB-UHFFFAOYSA-N
XLogP0.50
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
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

N-(2-hydroxyethyl)-2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 62113767
N-ethyl-N-(3-hydroxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115771713
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate
CID 62112259
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
N-(1-hydroxypentan-3-yl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115767353
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid (CID 62112257) is 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The InChIKey is OUVNUWOICCIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-3-8(2)14(7-11(17)18)10(16)6-13-5-4-9(12-13)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid?
2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid has a molecular weight of 284.27 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 62112257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).