2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid

C10H14N4O5 — CID 60831883

IUPAC2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O5/c1-7(2)13(6-10(16)17)9(15)5-12-4-8(3-11-12)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyANQRUSUMLAQGKZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.11
Rot. Bonds6

About 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid

2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid (PubChem CID 60831883) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
PubChem CID60831883
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O5/c1-7(2)13(6-10(16)17)9(15)5-12-4-8(3-11-12)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyANQRUSUMLAQGKZ-UHFFFAOYSA-N
XLogP0.11
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.11
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

2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
2-[[2-(4-nitropyrazol-1-yl)acetyl]-prop-2-enylamino]acetic acid
CID 79264763
2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-propan-2-ylamino]acetic acid
CID 119198013
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 122132337
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119658585
N-(3-aminobutyl)-2-(4-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119496278
N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
CID 126824065
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119653864

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid (CID 60831883) is 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is ANQRUSUMLAQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-7(2)13(6-10(16)17)9(15)5-12-4-8(3-11-12)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid?
2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 270.25 g/mol, XLogP of 0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-nitropyrazol-1-yl)acetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60831883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).