ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate

C18H16FN3O5 — CID 110188874

IUPACethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1nn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN3O5/c1-2-26-17(23)11-27-18-15-9-14(22(24)25)7-8-16(15)21(20-18)10-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3
InChIKeyFAWAZRTZDVWAKZ-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.07
Rot. Bonds7

About ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate

ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate (PubChem CID 110188874) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
PubChem CID110188874
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Nameethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
SMILESCCOC(=O)COc1nn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H16FN3O5/c1-2-26-17(23)11-27-18-15-9-14(22(24)25)7-8-16(15)21(20-18)10-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3
InChIKeyFAWAZRTZDVWAKZ-UHFFFAOYSA-N
XLogP3.07
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.07
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

2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N-pyridin-4-ylacetamide
CID 67697925
5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
CID 162651124
3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride
CID 110188812
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 70686179
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
CID 110169703
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
ethyl 5-[[13-(4-fluorophenyl)-4-nitro-8,10,12,15,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-8-yl]methyl]furan-2-carboxylate
CID 6616074
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate (CID 110188874) is ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate is CCOC(=O)COc1nn(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate?
The InChIKey is FAWAZRTZDVWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5/c1-2-26-17(23)11-27-18-15-9-14(22(24)25)7-8-16(15)21(20-18)10-12-3-5-13(19)6-4-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate?
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate has a molecular weight of 373.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate is sourced from PubChem (CID 110188874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).