[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate

C22H14F3N3O5 — CID 110169703

IUPAC[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
SMILESCOc1ccc2c(c1)c(OC(=O)c1c(F)cc(F)cc1F)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14F3N3O5/c1-32-15-5-6-19-16(10-15)21(33-22(29)20-17(24)8-13(23)9-18(20)25)26-27(19)11-12-3-2-4-14(7-12)28(30)31/h2-10H,11H2,1H3
InChIKeyUSBZCDTYIBFJIR-UHFFFAOYSA-N
MW457.36 g/mol
LogP4.64
Rot. Bonds6

About [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate

[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate (PubChem CID 110169703) has the molecular formula C22H14F3N3O5 and a molecular weight of 457.36 g/mol. Its IUPAC name is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
PubChem CID110169703
Molecular FormulaC22H14F3N3O5
Molecular Weight457.36 g/mol
Exact Mass457.09
IUPAC Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
SMILESCOc1ccc2c(c1)c(OC(=O)c1c(F)cc(F)cc1F)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14F3N3O5/c1-32-15-5-6-19-16(10-15)21(33-22(29)20-17(24)8-13(23)9-18(20)25)26-27(19)11-12-3-2-4-14(7-12)28(30)31/h2-10H,11H2,1H3
InChIKeyUSBZCDTYIBFJIR-UHFFFAOYSA-N
XLogP4.64
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.64
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

[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169664
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169738
3-bromo-1-[(3-nitrophenyl)methyl]indazol-5-ol
CID 110169633
[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169739
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate?
The IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate (CID 110169703) is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate.
What is the SMILES notation for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate?
The canonical SMILES for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate is COc1ccc2c(c1)c(OC(=O)c1c(F)cc(F)cc1F)nn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate?
The InChIKey is USBZCDTYIBFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O5/c1-32-15-5-6-19-16(10-15)21(33-22(29)20-17(24)8-13(23)9-18(20)25)26-27(19)11-12-3-2-4-14(7-12)28(30)31/h2-10H,11H2,1H3.
What are the key properties of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate?
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate has a molecular weight of 457.36 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate is sourced from PubChem (CID 110169703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).