ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate

C18H20F2N2O2 — CID 155061532

IUPACethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(F)F)c3c2C(C)CCC3)c1
InChIInChI=1S/C18H20F2N2O2/c1-3-24-18(23)12-7-5-8-13(10-12)22-16-11(2)6-4-9-14(16)15(21-22)17(19)20/h5,7-8,10-11,17H,3-4,6,9H2,1-2H3
InChIKeyZICAJGTUTSQVEW-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.43
Rot. Bonds4

About ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate

ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate (PubChem CID 155061532) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate
PubChem CID155061532
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2nc(C(F)F)c3c2C(C)CCC3)c1
InChIInChI=1S/C18H20F2N2O2/c1-3-24-18(23)12-7-5-8-13(10-12)22-16-11(2)6-4-9-14(16)15(21-22)17(19)20/h5,7-8,10-11,17H,3-4,6,9H2,1-2H3
InChIKeyZICAJGTUTSQVEW-UHFFFAOYSA-N
XLogP4.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[7-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzoate
CID 149447997
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
N-(2-ethyl-4-pyridinyl)-N-methyl-3-[7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 155322741
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
ethyl 3-[4-(1-phenylethyl)piperidin-1-yl]benzoate
CID 70200665
diethyl benzene-1,3-dicarboxylate
CID 12491
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
ethyl 3-[[(7R)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 142428785
ethyl 3-[[(7S)-1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 142428849
ethyl 3-[(1R,2S)-2-methylcyclohexyl]benzoate
CID 58617185
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
tert-butyl 4-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]phenyl]-3-(difluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoate
CID 155051103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate (CID 155061532) is ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2nc(C(F)F)c3c2C(C)CCC3)c1.
What is the InChIKey of ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
The InChIKey is ZICAJGTUTSQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-3-24-18(23)12-7-5-8-13(10-12)22-16-11(2)6-4-9-14(16)15(21-22)17(19)20/h5,7-8,10-11,17H,3-4,6,9H2,1-2H3.
What are the key properties of ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate?
ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate has a molecular weight of 334.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]benzoate is sourced from PubChem (CID 155061532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).