2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid

C10H14N4O4 — CID 55104994

IUPAC2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2cn[nH]c2[N+](=O)[O-])C1
InChIInChI=1S/C10H14N4O4/c15-9(16)4-7-2-1-3-13(6-7)8-5-11-12-10(8)14(17)18/h5,7H,1-4,6H2,(H,11,12)(H,15,16)
InChIKeyUVOQYNBLEFCGOU-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.01
Rot. Bonds4

About 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid

2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid (PubChem CID 55104994) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid
PubChem CID55104994
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(c2cn[nH]c2[N+](=O)[O-])C1
InChIInChI=1S/C10H14N4O4/c15-9(16)4-7-2-1-3-13(6-7)8-5-11-12-10(8)14(17)18/h5,7H,1-4,6H2,(H,11,12)(H,15,16)
InChIKeyUVOQYNBLEFCGOU-UHFFFAOYSA-N
XLogP1.01
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.01
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-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid (CID 55104994) is 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(c2cn[nH]c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid?
The InChIKey is UVOQYNBLEFCGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c15-9(16)4-7-2-1-3-13(6-7)8-5-11-12-10(8)14(17)18/h5,7H,1-4,6H2,(H,11,12)(H,15,16).
What are the key properties of 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid?
2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid has a molecular weight of 254.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-nitro-1H-pyrazol-4-yl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 55104994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).