2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid

C8H12N4O4 — CID 114988497

IUPAC2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-3-11(5-7(13)14)6-4-9-10-8(6)12(15)16/h4H,2-3,5H2,1H3,(H,9,10)(H,13,14)
InChIKeyLCJQEJPQBJYBFA-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.62
Rot. Bonds6

About 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid

2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid (PubChem CID 114988497) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid
PubChem CID114988497
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-3-11(5-7(13)14)6-4-9-10-8(6)12(15)16/h4H,2-3,5H2,1H3,(H,9,10)(H,13,14)
InChIKeyLCJQEJPQBJYBFA-UHFFFAOYSA-N
XLogP0.62
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid?
The IUPAC name of 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid (CID 114988497) is 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid?
The canonical SMILES for 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid is CCCN(CC(=O)O)c1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid?
The InChIKey is LCJQEJPQBJYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-3-11(5-7(13)14)6-4-9-10-8(6)12(15)16/h4H,2-3,5H2,1H3,(H,9,10)(H,13,14).
What are the key properties of 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid?
2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid has a molecular weight of 228.21 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1H-pyrazol-4-yl)-propylamino]acetic acid is sourced from PubChem (CID 114988497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).