6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate

C16H21N3O5 — CID 25193640

IUPAC6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate
SMILESCC1=NN(c2ccc(OCCCCCCO[N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C16H21N3O5/c1-13-12-16(20)18(17-13)14-6-8-15(9-7-14)23-10-4-2-3-5-11-24-19(21)22/h6-9H,2-5,10-12H2,1H3
InChIKeyXFXRPXQNUKSEES-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.95
Rot. Bonds10

About 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate

6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate (PubChem CID 25193640) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate.

Molecular Properties

Compound Name6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate
PubChem CID25193640
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate
SMILESCC1=NN(c2ccc(OCCCCCCO[N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C16H21N3O5/c1-13-12-16(20)18(17-13)14-6-8-15(9-7-14)23-10-4-2-3-5-11-24-19(21)22/h6-9H,2-5,10-12H2,1H3
InChIKeyXFXRPXQNUKSEES-UHFFFAOYSA-N
XLogP2.95
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate?
The IUPAC name of 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate (CID 25193640) is 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate.
What is the SMILES notation for 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate?
The canonical SMILES for 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate is CC1=NN(c2ccc(OCCCCCCO[N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate?
The InChIKey is XFXRPXQNUKSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-13-12-16(20)18(17-13)14-6-8-15(9-7-14)23-10-4-2-3-5-11-24-19(21)22/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate?
6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate has a molecular weight of 335.36 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate is sourced from PubChem (CID 25193640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).