ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate

C17H20N2O2 — CID 129354303

IUPACethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(cnn2Cc2ccccc2)C1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)14-8-9-16-15(10-14)11-18-19(16)12-13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3/t14-/m0/s1
InChIKeyMAEWNWDJMPXRFT-AWEZNQCLSA-N
MW284.36 g/mol
LogP2.60
Rot. Bonds4

About ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate

ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate (PubChem CID 129354303) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
PubChem CID129354303
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(cnn2Cc2ccccc2)C1
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)14-8-9-16-15(10-14)11-18-19(16)12-13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3/t14-/m0/s1
InChIKeyMAEWNWDJMPXRFT-AWEZNQCLSA-N
XLogP2.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 163294861
1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride
CID 164753880
ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
CID 90489688
methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 97246984
ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 143116465
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-5-amine
CID 118578787
ethyl 1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-5-carboxylate
CID 167468218
1-benzyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-4,5,6,7-tetrahydroindazole
CID 164751868
ethyl (5S)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 86330706
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The IUPAC name of ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate (CID 129354303) is ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The canonical SMILES for ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate is CCOC(=O)[C@H]1CCc2c(cnn2Cc2ccccc2)C1.
What is the InChIKey of ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
The InChIKey is MAEWNWDJMPXRFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-17(20)14-8-9-16-15(10-14)11-18-19(16)12-13-6-4-3-5-7-13/h3-7,11,14H,2,8-10,12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate?
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate is sourced from PubChem (CID 129354303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).