ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate

C17H10Cl2F3N3O4 — CID 19737188

IUPACethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cnn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3N3O4/c1-2-29-16(26)10-6-13-8(3-14(10)25(27)28)7-23-24(13)15-11(18)4-9(5-12(15)19)17(20,21)22/h3-7H,2H2,1H3
InChIKeyGFYZLXNTHQZFPB-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.44
Rot. Bonds4

About ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate (PubChem CID 19737188) has the molecular formula C17H10Cl2F3N3O4 and a molecular weight of 448.18 g/mol. Its IUPAC name is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
PubChem CID19737188
Molecular FormulaC17H10Cl2F3N3O4
Molecular Weight448.18 g/mol
Exact Mass447.00
IUPAC Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
SMILESCCOC(=O)c1cc2c(cnn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H10Cl2F3N3O4/c1-2-29-16(26)10-6-13-8(3-14(10)25(27)28)7-23-24(13)15-11(18)4-9(5-12(15)19)17(20,21)22/h3-7H,2H2,1H3
InChIKeyGFYZLXNTHQZFPB-UHFFFAOYSA-N
XLogP5.44
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.44
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

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
CID 24729116
ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
CID 70263202
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
CID 19861564
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5,6-dimethylpyrazolo[4,5-b]pyridine
CID 15277999
ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
CID 54490511
[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-5-yl]phosphonic acid
CID 15278616
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate?
The IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate (CID 19737188) is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate.
What is the SMILES notation for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate?
The canonical SMILES for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate is CCOC(=O)c1cc2c(cnn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate?
The InChIKey is GFYZLXNTHQZFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O4/c1-2-29-16(26)10-6-13-8(3-14(10)25(27)28)7-23-24(13)15-11(18)4-9(5-12(15)19)17(20,21)22/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate?
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate has a molecular weight of 448.18 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate is sourced from PubChem (CID 19737188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).