ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate

C10H7F3N2O3 — CID 45140710

IUPACethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate
SMILESCCOC(=O)c1c(F)c(F)c(F)c2c(=O)[nH][nH]c12
InChIInChI=1S/C10H7F3N2O3/c1-2-18-10(17)4-6(12)7(13)5(11)3-8(4)14-15-9(3)16/h2H2,1H3,(H2,14,15,16)
InChIKeyNSNDHVQEMRTYTF-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.45
Rot. Bonds2

About ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate

ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate (PubChem CID 45140710) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate
PubChem CID45140710
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Nameethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate
SMILESCCOC(=O)c1c(F)c(F)c(F)c2c(=O)[nH][nH]c12
InChIInChI=1S/C10H7F3N2O3/c1-2-18-10(17)4-6(12)7(13)5(11)3-8(4)14-15-9(3)16/h2H2,1H3,(H2,14,15,16)
InChIKeyNSNDHVQEMRTYTF-UHFFFAOYSA-N
XLogP1.45
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate?
The IUPAC name of ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate (CID 45140710) is ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate.
What is the SMILES notation for ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate?
The canonical SMILES for ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate is CCOC(=O)c1c(F)c(F)c(F)c2c(=O)[nH][nH]c12.
What is the InChIKey of ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate?
The InChIKey is NSNDHVQEMRTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c1-2-18-10(17)4-6(12)7(13)5(11)3-8(4)14-15-9(3)16/h2H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate?
ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate has a molecular weight of 260.17 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6-trifluoro-3-oxo-1,2-dihydroindazole-7-carboxylate is sourced from PubChem (CID 45140710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).