1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate

C18H22N2O2 — CID 12933219

IUPAC1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
SMILESCC(=O)OC(C)c1c2c(nn1Cc1ccccc1)CCCC2
InChIInChI=1S/C18H22N2O2/c1-13(22-14(2)21)18-16-10-6-7-11-17(16)19-20(18)12-15-8-4-3-5-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyOFYVVWPCJSMFCO-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.43
Rot. Bonds4

About 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate

1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate (PubChem CID 12933219) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate.

Molecular Properties

Compound Name1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
PubChem CID12933219
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
SMILESCC(=O)OC(C)c1c2c(nn1Cc1ccccc1)CCCC2
InChIInChI=1S/C18H22N2O2/c1-13(22-14(2)21)18-16-10-6-7-11-17(16)19-20(18)12-15-8-4-3-5-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKeyOFYVVWPCJSMFCO-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide
CID 136557587
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
CID 143116778
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
1-benzyl-6-oxo-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)pyridazine-3-carboxamide
CID 121067050
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
CID 11003326
1-(10-benzylphenothiazin-2-yl)ethyl acetate
CID 166514345
methyl 1-benzyl-4,5,6,7-tetrahydrobenzimidazole-2-carboxylate
CID 11414560
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate?
The IUPAC name of 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate (CID 12933219) is 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate.
What is the SMILES notation for 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate?
The canonical SMILES for 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate is CC(=O)OC(C)c1c2c(nn1Cc1ccccc1)CCCC2.
What is the InChIKey of 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate?
The InChIKey is OFYVVWPCJSMFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13(22-14(2)21)18-16-10-6-7-11-17(16)19-20(18)12-15-8-4-3-5-9-15/h3-5,8-9,13H,6-7,10-12H2,1-2H3.
What are the key properties of 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate?
1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate has a molecular weight of 298.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate is sourced from PubChem (CID 12933219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).