ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate

C12H12F4N2O3 — CID 71184967

IUPACethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C12H12F4N2O3/c1-2-21-7(20)5-18-10-8(9(17-18)11(13)14)6(19)3-4-12(10,15)16/h11H,2-5H2,1H3
InChIKeyCVMKCNROYIENBY-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.45
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate

ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate (PubChem CID 71184967) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate
PubChem CID71184967
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O
InChIInChI=1S/C12H12F4N2O3/c1-2-21-7(20)5-18-10-8(9(17-18)11(13)14)6(19)3-4-12(10,15)16/h11H,2-5H2,1H3
InChIKeyCVMKCNROYIENBY-UHFFFAOYSA-N
XLogP2.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Hydroxyethyl)-3-Methyl-6,7-Dihydro-5~{h}-Indazol-4-One
CID 660882
ethyl (3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 950072
methyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 788041
methylethyl 2-[3-(trifluoromethyl)-1H-4,5,6,7-tetrahydroindazolyl]acetate
CID 788044
1,3-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 14126679
2,3-dimethyl-6,7-dihydro-5H-indazol-4-one
CID 68059397
2-(3,6-Trimethyl-4-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetic acid
CID 54613715
ethyl [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetate
CID 17060238
1,6,6-Trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one
CID 46899840
(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetic acid tert-butyl ester
CID 68647733
1,3-dimethyl-7-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-indazol-4-one
CID 70108640
ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]butanoate
CID 71184981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate (CID 71184967) is ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2=O.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate?
The InChIKey is CVMKCNROYIENBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-2-21-7(20)5-18-10-8(9(17-18)11(13)14)6(19)3-4-12(10,15)16/h11H,2-5H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate?
ethyl 2-[3-(difluoromethyl)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate has a molecular weight of 308.23 g/mol, XLogP of 2.45, 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)-7,7-difluoro-4-oxo-5,6-dihydroindazol-1-yl]acetate is sourced from PubChem (CID 71184967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).