2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid

C9H10N4O7 — CID 63645061

IUPAC2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O7/c14-7(11(4-8(15)16)5-9(17)18)3-12-2-6(1-10-12)13(19)20/h1-2H,3-5H2,(H,15,16)(H,17,18)
InChIKeyVDNZIIJKBLMZAG-UHFFFAOYSA-N
MW286.20 g/mol
LogP-1.21
Rot. Bonds7

About 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid

2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid (PubChem CID 63645061) has the molecular formula C9H10N4O7 and a molecular weight of 286.20 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
PubChem CID63645061
Molecular FormulaC9H10N4O7
Molecular Weight286.20 g/mol
Exact Mass286.05
IUPAC Name2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N4O7/c14-7(11(4-8(15)16)5-9(17)18)3-12-2-6(1-10-12)13(19)20/h1-2H,3-5H2,(H,15,16)(H,17,18)
InChIKeyVDNZIIJKBLMZAG-UHFFFAOYSA-N
XLogP-1.21
TPSA155.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
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

2-[[2-(4-nitropyrazol-1-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264763
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
CID 60831883
2-[benzyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetic acid
CID 119197065
N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
CID 126824065
N-(2-aminoethyl)-2-(4-nitropyrazol-1-yl)-N-(2-phenylethyl)acetamide
CID 120884306
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
2-[(4-nitropyrazol-1-yl)methylsulfinyl]acetic acid
CID 19621750
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid (CID 63645061) is 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid?
The InChIKey is VDNZIIJKBLMZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O7/c14-7(11(4-8(15)16)5-9(17)18)3-12-2-6(1-10-12)13(19)20/h1-2H,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid?
2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid has a molecular weight of 286.20 g/mol, XLogP of -1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 63645061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).