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

C11H16N4O5 — CID 11818448

IUPAC(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nn(C)c(C(=O)N[C@@H](C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-4-5-7-8(15(19)20)9(14(3)13-7)10(16)12-6(2)11(17)18/h6H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t6-/m0/s1
InChIKeyFDDFIIDCAPAZHY-LURJTMIESA-N
MW284.27 g/mol
LogP0.48
Rot. Bonds6

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

(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 11818448) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
PubChem CID11818448
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
SMILESCCCc1nn(C)c(C(=O)N[C@@H](C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-4-5-7-8(15(19)20)9(14(3)13-7)10(16)12-6(2)11(17)18/h6H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t6-/m0/s1
InChIKeyFDDFIIDCAPAZHY-LURJTMIESA-N
XLogP0.48
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.48
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 (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid (CID 11818448) is (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid is CCCc1nn(C)c(C(=O)N[C@@H](C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is FDDFIIDCAPAZHY-LURJTMIESA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-5-7-8(15(19)20)9(14(3)13-7)10(16)12-6(2)11(17)18/h6H,4-5H2,1-3H3,(H,12,16)(H,17,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid?
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 11818448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).