1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite

C12H12FN3O4 — CID 144625302

IUPAC1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite
SMILESCOc1c(-c2ccn(C(C)OF)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c1-8(20-13)15-7-6-10(14-15)9-4-3-5-11(16(17)18)12(9)19-2/h3-8H,1-2H3
InChIKeyVAMOXMAQQKIVSX-UHFFFAOYSA-N
MW281.24 g/mol
LogP2.89
Rot. Bonds5

About 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite

1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite (PubChem CID 144625302) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite.

Molecular Properties

Compound Name1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite
PubChem CID144625302
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite
SMILESCOc1c(-c2ccn(C(C)OF)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c1-8(20-13)15-7-6-10(14-15)9-4-3-5-11(16(17)18)12(9)19-2/h3-8H,1-2H3
InChIKeyVAMOXMAQQKIVSX-UHFFFAOYSA-N
XLogP2.89
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.89
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

5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
3-[4-[(E)-2-carboxyethenyl]-3-(4-methoxy-3-nitrophenyl)-1-pyrazolyl]propanoic acid
CID 2389045
3-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956822
5-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956823
Cambridge id 6430711
CID 3818293
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
3-[2-[(2,6-Difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 58691554
3-(2-Ethoxy-4-fluorophenyl)-1-methylpyrazole
CID 58898669
5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
4-Tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
CID 71110601

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite?
The IUPAC name of 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite (CID 144625302) is 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite.
What is the SMILES notation for 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite?
The canonical SMILES for 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite is COc1c(-c2ccn(C(C)OF)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite?
The InChIKey is VAMOXMAQQKIVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-8(20-13)15-7-6-10(14-15)9-4-3-5-11(16(17)18)12(9)19-2/h3-8H,1-2H3.
What are the key properties of 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite?
1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite has a molecular weight of 281.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-3-nitrophenyl)pyrazol-1-yl]ethyl hypofluorite is sourced from PubChem (CID 144625302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).