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

C13H18F2N2O3 — CID 86719855

IUPACethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2
InChIInChI=1S/C13H18F2N2O3/c1-3-20-9(18)7-17-11-8(10(16-17)12(14)15)5-4-6-13(11,2)19/h12,19H,3-7H2,1-2H3
InChIKeyKCNBJPIJHYFGAG-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.93
Rot. Bonds4

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

ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate (PubChem CID 86719855) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate
PubChem CID86719855
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2
InChIInChI=1S/C13H18F2N2O3/c1-3-20-9(18)7-17-11-8(10(16-17)12(14)15)5-4-6-13(11,2)19/h12,19H,3-7H2,1-2H3
InChIKeyKCNBJPIJHYFGAG-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate (CID 86719855) is ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C(C)(O)CCC2.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate?
The InChIKey is KCNBJPIJHYFGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-3-20-9(18)7-17-11-8(10(16-17)12(14)15)5-4-6-13(11,2)19/h12,19H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate has a molecular weight of 288.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-7-hydroxy-7-methyl-5,6-dihydro-4H-indazol-1-yl]acetate is sourced from PubChem (CID 86719855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).