ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

C16H17FN2O2 — CID 66919360

IUPACethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2nn(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)11-3-8-15-12(9-11)10-19(18-15)14-6-4-13(17)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyJQJMDXFECRRUSU-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate

ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 66919360) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID66919360
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)C1CCc2nn(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)11-3-8-15-12(9-11)10-19(18-15)14-6-4-13(17)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3
InChIKeyJQJMDXFECRRUSU-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 66919360) is ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is CCOC(=O)C1CCc2nn(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is JQJMDXFECRRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-21-16(20)11-3-8-15-12(9-11)10-19(18-15)14-6-4-13(17)5-7-14/h4-7,10-11H,2-3,8-9H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 66919360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).