ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate

C18H17FN2O2 — CID 20789087

IUPACethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H17FN2O2/c1-2-23-17(22)10-4-12-3-9-16-15(11-12)18(21-20-16)13-5-7-14(19)8-6-13/h3,5-9,11H,2,4,10H2,1H3,(H,20,21)
InChIKeyQVJGWSDVSZHIAB-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.86
Rot. Bonds5

About ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate

ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate (PubChem CID 20789087) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate
PubChem CID20789087
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Nameethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C18H17FN2O2/c1-2-23-17(22)10-4-12-3-9-16-15(11-12)18(21-20-16)13-5-7-14(19)8-6-13/h3,5-9,11H,2,4,10H2,1H3,(H,20,21)
InChIKeyQVJGWSDVSZHIAB-UHFFFAOYSA-N
XLogP3.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate (CID 20789087) is ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate is CCOC(=O)CCc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate?
The InChIKey is QVJGWSDVSZHIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-23-17(22)10-4-12-3-9-16-15(11-12)18(21-20-16)13-5-7-14(19)8-6-13/h3,5-9,11H,2,4,10H2,1H3,(H,20,21).
What are the key properties of ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate?
ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate has a molecular weight of 312.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-fluorophenyl)-1H-indazol-5-yl]propanoate is sourced from PubChem (CID 20789087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).