2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid

C7H8N4O5 — CID 1204335

IUPAC2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)O
InChIInChI=1S/C7H8N4O5/c1-10-6(4(2-9-10)11(15)16)7(14)8-3-5(12)13/h2H,3H2,1H3,(H,8,14)(H,12,13)
InChIKeyJSOKMPWQXSUALQ-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.86
Rot. Bonds4

About 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid

2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid (PubChem CID 1204335) has the molecular formula C7H8N4O5 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid
PubChem CID1204335
Molecular FormulaC7H8N4O5
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)O
InChIInChI=1S/C7H8N4O5/c1-10-6(4(2-9-10)11(15)16)7(14)8-3-5(12)13/h2H,3H2,1H3,(H,8,14)(H,12,13)
InChIKeyJSOKMPWQXSUALQ-UHFFFAOYSA-N
XLogP-0.86
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid (CID 1204335) is 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid is Cn1ncc([N+](=O)[O-])c1C(=O)NCC(=O)O.
What is the InChIKey of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid?
The InChIKey is JSOKMPWQXSUALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O5/c1-10-6(4(2-9-10)11(15)16)7(14)8-3-5(12)13/h2H,3H2,1H3,(H,8,14)(H,12,13).
What are the key properties of 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid?
2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid has a molecular weight of 228.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 1204335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).