2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid

C9H12N4O5 — CID 119359295

IUPAC2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1[nH]nc(C(=O)N(C)C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5/c1-4-7(13(17)18)6(11-10-4)8(14)12(3)5(2)9(15)16/h5H,1-3H3,(H,10,11)(H,15,16)
InChIKeyRHSHETAQAGETEU-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.17
Rot. Bonds4

About 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid

2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119359295) has the molecular formula C9H12N4O5 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119359295
Molecular FormulaC9H12N4O5
Molecular Weight256.22 g/mol
Exact Mass256.08
IUPAC Name2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
SMILESCc1[nH]nc(C(=O)N(C)C(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O5/c1-4-7(13(17)18)6(11-10-4)8(14)12(3)5(2)9(15)16/h5H,1-3H3,(H,10,11)(H,15,16)
InChIKeyRHSHETAQAGETEU-UHFFFAOYSA-N
XLogP0.17
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.17
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-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid (CID 119359295) is 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid is Cc1[nH]nc(C(=O)N(C)C(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is RHSHETAQAGETEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5/c1-4-7(13(17)18)6(11-10-4)8(14)12(3)5(2)9(15)16/h5H,1-3H3,(H,10,11)(H,15,16).
What are the key properties of 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid?
2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119359295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).