5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide

C8H13N3O4 — CID 163168878

IUPAC5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide
SMILESCCCc1nn(C)c(C(=O)O)c1[NH+]([O-])O
InChIInChI=1S/C8H13N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h11,14H,3-4H2,1-2H3,(H,12,13)
InChIKeyUNWYOLZEHLJBEM-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.53
Rot. Bonds4

About 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide

5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide (PubChem CID 163168878) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide.

Molecular Properties

Compound Name5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide
PubChem CID163168878
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide
SMILESCCCc1nn(C)c(C(=O)O)c1[NH+]([O-])O
InChIInChI=1S/C8H13N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h11,14H,3-4H2,1-2H3,(H,12,13)
InChIKeyUNWYOLZEHLJBEM-UHFFFAOYSA-N
XLogP-0.53
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide?
The IUPAC name of 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide (CID 163168878) is 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide.
What is the SMILES notation for 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide?
The canonical SMILES for 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide is CCCc1nn(C)c(C(=O)O)c1[NH+]([O-])O.
What is the InChIKey of 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide?
The InChIKey is UNWYOLZEHLJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h11,14H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide?
5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide has a molecular weight of 215.21 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carboxy-N-hydroxy-1-methyl-3-propylpyrazol-4-amine oxide is sourced from PubChem (CID 163168878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).