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

C13H15N3O5 — CID 25193741

IUPAC3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate
SMILESCC1=NN(c2ccc(OCCCO[N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C13H15N3O5/c1-10-9-13(17)15(14-10)11-3-5-12(6-4-11)20-7-2-8-21-16(18)19/h3-6H,2,7-9H2,1H3
InChIKeyUMGUHLXIKNXKSO-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.78
Rot. Bonds7

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

3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate (PubChem CID 25193741) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate.

Molecular Properties

Compound Name3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate
PubChem CID25193741
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate
SMILESCC1=NN(c2ccc(OCCCO[N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C13H15N3O5/c1-10-9-13(17)15(14-10)11-3-5-12(6-4-11)20-7-2-8-21-16(18)19/h3-6H,2,7-9H2,1H3
InChIKeyUMGUHLXIKNXKSO-UHFFFAOYSA-N
XLogP1.78
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.78
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 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate?
The IUPAC name of 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate (CID 25193741) is 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate.
What is the SMILES notation for 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate?
The canonical SMILES for 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate is CC1=NN(c2ccc(OCCCO[N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate?
The InChIKey is UMGUHLXIKNXKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-10-9-13(17)15(14-10)11-3-5-12(6-4-11)20-7-2-8-21-16(18)19/h3-6H,2,7-9H2,1H3.
What are the key properties of 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate?
3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate has a molecular weight of 293.28 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate is sourced from PubChem (CID 25193741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).