3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid

C12H16N4O5 — CID 137024770

IUPAC3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C12H16N4O5/c17-11(18)5-4-8-3-1-2-6-15(8)12(19)9-7-10(14-13-9)16(20)21/h7-8H,1-6H2,(H,13,14)(H,17,18)
InChIKeyDOGDVCWHPDEZMH-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.18
Rot. Bonds5

About 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid

3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid (PubChem CID 137024770) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
PubChem CID137024770
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCCN1C(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C12H16N4O5/c17-11(18)5-4-8-3-1-2-6-15(8)12(19)9-7-10(14-13-9)16(20)21/h7-8H,1-6H2,(H,13,14)(H,17,18)
InChIKeyDOGDVCWHPDEZMH-UHFFFAOYSA-N
XLogP1.18
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.18
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 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid (CID 137024770) is 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid is O=C(O)CCC1CCCCN1C(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
The InChIKey is DOGDVCWHPDEZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c17-11(18)5-4-8-3-1-2-6-15(8)12(19)9-7-10(14-13-9)16(20)21/h7-8H,1-6H2,(H,13,14)(H,17,18).
What are the key properties of 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid?
3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-nitro-1H-pyrazole-3-carbonyl)piperidin-2-yl]propanoic acid is sourced from PubChem (CID 137024770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).