ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate

C13H14N2O2 — CID 11401960

IUPACethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1CN=N2
InChIInChI=1S/C13H14N2O2/c1-2-17-12(16)13-7-9-5-3-4-6-10(9)11(13)8-14-15-13/h3-6,11H,2,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyHEUJKGTZBYPHGS-YPMHNXCESA-N
MW230.27 g/mol
LogP2.09
Rot. Bonds2

About ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate

ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate (PubChem CID 11401960) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate
PubChem CID11401960
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1CN=N2
InChIInChI=1S/C13H14N2O2/c1-2-17-12(16)13-7-9-5-3-4-6-10(9)11(13)8-14-15-13/h3-6,11H,2,7-8H2,1H3/t11-,13+/m1/s1
InChIKeyHEUJKGTZBYPHGS-YPMHNXCESA-N
XLogP2.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 10921653
ethyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate hydrochloride
CID 11379496
Ethyl 2-isocyano-1,3-dihydroindene-2-carboxylate
CID 10846344
Methyl 2-amino-2,3-dihydro-1H-indene-2-carboxylate
CID 45074057
(2-Ethoxycarbonyl-4,5-difluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314295
(2-Ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314306
5-Fluoro-2-isocyano-indan-2-carboxilic acid ethyl ester
CID 59314347
2-Amino-3-fluoro-indan-2-carboxylic acid ethyl ester
CID 68590679
(2-Ethoxycarbonyl-5-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 145527685
Ethyl 2-azido-3-(2-methylphenyl)butanoate
CID 18329037
methyl 2-[(1R,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]acetate
CID 57692953
(cis)-2-Amino-1,3-dimethyl-indan-2-carboxylic acid ethyl ester
CID 59314113

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate?
The IUPAC name of ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate (CID 11401960) is ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate?
The canonical SMILES for ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate is CCOC(=O)[C@]12Cc3ccccc3[C@H]1CN=N2.
What is the InChIKey of ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate?
The InChIKey is HEUJKGTZBYPHGS-YPMHNXCESA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-17-12(16)13-7-9-5-3-4-6-10(9)11(13)8-14-15-13/h3-6,11H,2,7-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate?
ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate is sourced from PubChem (CID 11401960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).