1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane

C19H28N2O2 — CID 143116778

IUPAC1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
SMILESCC.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C17H22N2O2.C2H6/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-2/h3-5,8-9,17H,6-7,10-12H2,1-2H3;1-2H3
InChIKeyCGPHTFSRFYKDDQ-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.13
Rot. Bonds5

About 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane

1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane (PubChem CID 143116778) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane.

Molecular Properties

Compound Name1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
PubChem CID143116778
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane
SMILESCC.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C17H22N2O2.C2H6/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-2/h3-5,8-9,17H,6-7,10-12H2,1-2H3;1-2H3
InChIKeyCGPHTFSRFYKDDQ-UHFFFAOYSA-N
XLogP4.13
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
CID 10614502
1-benzyl-3-[(E)-prop-1-enyl]-4,5,6,7-tetrahydroindazole
CID 143116710
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
dipotassium;1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;benzylhydrazine;2-(2,2-dimethoxyacetyl)cyclohexan-1-one;hydride;methanol;oxido formate;dihydrochloride
CID 158011821
3-butan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 138514740
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 59836320
1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
CID 12933219
2-benzyl-4-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydrophthalazin-1-one
CID 11003326
1-benzyl-3-(2,5-dihydro-1H-tetrazol-5-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 143047101
3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane?
The IUPAC name of 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane (CID 143116778) is 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane.
What is the SMILES notation for 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane?
The canonical SMILES for 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane is CC.COC(OC)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane?
The InChIKey is CGPHTFSRFYKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C2H6/c1-20-17(21-2)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13;1-2/h3-5,8-9,17H,6-7,10-12H2,1-2H3;1-2H3.
What are the key properties of 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane?
1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane has a molecular weight of 316.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(dimethoxymethyl)-4,5,6,7-tetrahydroindazole;ethane is sourced from PubChem (CID 143116778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).