3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid

C11H16N4O5 — CID 62034600

IUPAC3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-3-7(2)10(11(17)18)12-9(16)6-14-5-4-8(13-14)15(19)20/h4-5,7,10H,3,6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyUXKNBDPVWCBKEN-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.41
Rot. Bonds7

About 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid (PubChem CID 62034600) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
PubChem CID62034600
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-3-7(2)10(11(17)18)12-9(16)6-14-5-4-8(13-14)15(19)20/h4-5,7,10H,3,6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyUXKNBDPVWCBKEN-UHFFFAOYSA-N
XLogP0.41
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.41
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 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid (CID 62034600) is 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is UXKNBDPVWCBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-3-7(2)10(11(17)18)12-9(16)6-14-5-4-8(13-14)15(19)20/h4-5,7,10H,3,6H2,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 62034600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).