1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone

C12H10FN3O4 — CID 62025489

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1ccc(F)cc1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H10FN3O4/c1-20-11-3-2-8(13)6-9(11)10(17)7-15-5-4-12(14-15)16(18)19/h2-6H,7H2,1H3
InChIKeyOMYYFLMTOFUKGM-UHFFFAOYSA-N
MW279.23 g/mol
LogP1.82
Rot. Bonds5

About 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone

1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 62025489) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID62025489
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1ccc(F)cc1C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H10FN3O4/c1-20-11-3-2-8(13)6-9(11)10(17)7-15-5-4-12(14-15)16(18)19/h2-6H,7H2,1H3
InChIKeyOMYYFLMTOFUKGM-UHFFFAOYSA-N
XLogP1.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.82
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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Related Compounds

2-(3-nitropyrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 55847698
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
CID 62023275
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 61239022
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-methylquinazolin-4-one
CID 46484257
1-(5-fluoro-2-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62051168
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
CID 19291877
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43228143
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
2-(2,6-dimethylmorpholin-4-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43227111

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone (CID 62025489) is 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone is COc1ccc(F)cc1C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is OMYYFLMTOFUKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c1-20-11-3-2-8(13)6-9(11)10(17)7-15-5-4-12(14-15)16(18)19/h2-6H,7H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 279.23 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 62025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).