ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate

C12H14F2N2O3 — CID 71187023

IUPACethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(=O)CCC2
InChIInChI=1S/C12H14F2N2O3/c1-2-19-9(18)6-16-11-7(4-3-5-8(11)17)10(15-16)12(13)14/h12H,2-6H2,1H3
InChIKeyGHMZCNDASWHUKA-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate

ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate (PubChem CID 71187023) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate
PubChem CID71187023
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(=O)CCC2
InChIInChI=1S/C12H14F2N2O3/c1-2-19-9(18)6-16-11-7(4-3-5-8(11)17)10(15-16)12(13)14/h12H,2-6H2,1H3
InChIKeyGHMZCNDASWHUKA-UHFFFAOYSA-N
XLogP1.90
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate (CID 71187023) is ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate?
The InChIKey is GHMZCNDASWHUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-2-19-9(18)6-16-11-7(4-3-5-8(11)17)10(15-16)12(13)14/h12H,2-6H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate has a molecular weight of 272.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-7-oxo-5,6-dihydro-4H-indazol-1-yl]acetate is sourced from PubChem (CID 71187023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).