methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate

C21H14FN3O4 — CID 155325115

IUPACmethyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc([N+](=O)[O-])cc3F)nc2c1
InChIInChI=1S/C21H14FN3O4/c1-29-21(26)14-9-16(13-5-3-2-4-6-13)17-12-24(23-19(17)10-14)20-8-7-15(25(27)28)11-18(20)22/h2-12H,1H3
InChIKeyCZJPAIJAJRBCEC-UHFFFAOYSA-N
MW391.36 g/mol
LogP4.53
Rot. Bonds4

About methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate

methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate (PubChem CID 155325115) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate
PubChem CID155325115
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Namemethyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc([N+](=O)[O-])cc3F)nc2c1
InChIInChI=1S/C21H14FN3O4/c1-29-21(26)14-9-16(13-5-3-2-4-6-13)17-12-24(23-19(17)10-14)20-8-7-15(25(27)28)11-18(20)22/h2-12H,1H3
InChIKeyCZJPAIJAJRBCEC-UHFFFAOYSA-N
XLogP4.53
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate?
The IUPAC name of methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate (CID 155325115) is methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate?
The canonical SMILES for methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate is COC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc([N+](=O)[O-])cc3F)nc2c1.
What is the InChIKey of methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate?
The InChIKey is CZJPAIJAJRBCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4/c1-29-21(26)14-9-16(13-5-3-2-4-6-13)17-12-24(23-19(17)10-14)20-8-7-15(25(27)28)11-18(20)22/h2-12H,1H3.
What are the key properties of methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate?
methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-4-nitrophenyl)-4-phenylindazole-6-carboxylate is sourced from PubChem (CID 155325115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).