[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C15H14FN3O5 — CID 7869550

IUPAC[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O5/c1-9-15(19(22)23)10(2)18(17-9)7-14(21)24-8-13(20)11-5-3-4-6-12(11)16/h3-6H,7-8H2,1-2H3
InChIKeyVJQHSRSBFLYWTH-UHFFFAOYSA-N
MW335.29 g/mol
LogP1.97
Rot. Bonds6

About [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869550) has the molecular formula C15H14FN3O5 and a molecular weight of 335.29 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869550
Molecular FormulaC15H14FN3O5
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O5/c1-9-15(19(22)23)10(2)18(17-9)7-14(21)24-8-13(20)11-5-3-4-6-12(11)16/h3-6H,7-8H2,1-2H3
InChIKeyVJQHSRSBFLYWTH-UHFFFAOYSA-N
XLogP1.97
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869443
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869523
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869420
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2482312
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 40580622
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 16958963
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 3639264
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7522763

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869550) is [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)c2ccccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is VJQHSRSBFLYWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5/c1-9-15(19(22)23)10(2)18(17-9)7-14(21)24-8-13(20)11-5-3-4-6-12(11)16/h3-6H,7-8H2,1-2H3.
What are the key properties of [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 335.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).