2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid

C6H6N4O5 — CID 1237196

IUPAC2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O5/c11-4(12)2-7-6(13)5-3(10(14)15)1-8-9-5/h1H,2H2,(H,7,13)(H,8,9)(H,11,12)
InChIKeyAECAAXYDLMQZMB-UHFFFAOYSA-N
MW214.14 g/mol
LogP-0.87
Rot. Bonds4

About 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid

2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid (PubChem CID 1237196) has the molecular formula C6H6N4O5 and a molecular weight of 214.14 g/mol. Its IUPAC name is 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid
PubChem CID1237196
Molecular FormulaC6H6N4O5
Molecular Weight214.14 g/mol
Exact Mass214.03
IUPAC Name2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H6N4O5/c11-4(12)2-7-6(13)5-3(10(14)15)1-8-9-5/h1H,2H2,(H,7,13)(H,8,9)(H,11,12)
InChIKeyAECAAXYDLMQZMB-UHFFFAOYSA-N
XLogP-0.87
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
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-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid (CID 1237196) is 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid?
The InChIKey is AECAAXYDLMQZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O5/c11-4(12)2-7-6(13)5-3(10(14)15)1-8-9-5/h1H,2H2,(H,7,13)(H,8,9)(H,11,12).
What are the key properties of 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid?
2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid has a molecular weight of 214.14 g/mol, XLogP of -0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 1237196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).