1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone

C13H13N3O4 — CID 675601

IUPAC1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N3O4/c1-9-7-10(2)15(14-9)13(17)8-20-12-5-3-11(4-6-12)16(18)19/h3-7H,8H2,1-2H3
InChIKeyHMENEHMKHRRLDH-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.13
Rot. Bonds4

About 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone

1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone (PubChem CID 675601) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
PubChem CID675601
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
SMILESCc1cc(C)n(C(=O)COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H13N3O4/c1-9-7-10(2)15(14-9)13(17)8-20-12-5-3-11(4-6-12)16(18)19/h3-7H,8H2,1-2H3
InChIKeyHMENEHMKHRRLDH-UHFFFAOYSA-N
XLogP2.13
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone (CID 675601) is 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone is Cc1cc(C)n(C(=O)COc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone?
The InChIKey is HMENEHMKHRRLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-7-10(2)15(14-9)13(17)8-20-12-5-3-11(4-6-12)16(18)19/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone?
1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone has a molecular weight of 275.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazol-1-yl)-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 675601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).