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

C13H14N2O2 — CID 11183820

IUPACethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1C=NN2
InChIInChI=1S/C13H14N2O2/c1-2-17-12(16)13-7-9-5-3-4-6-10(9)11(13)8-14-15-13/h3-6,8,11,15H,2,7H2,1H3/t11-,13+/m1/s1
InChIKeySVZUOZIJKBYCFV-YPMHNXCESA-N
MW230.27 g/mol
LogP1.22
Rot. Bonds2

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

ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate (PubChem CID 11183820) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate
PubChem CID11183820
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate
SMILESCCOC(=O)[C@]12Cc3ccccc3[C@H]1C=NN2
InChIInChI=1S/C13H14N2O2/c1-2-17-12(16)13-7-9-5-3-4-6-10(9)11(13)8-14-15-13/h3-6,8,11,15H,2,7H2,1H3/t11-,13+/m1/s1
InChIKeySVZUOZIJKBYCFV-YPMHNXCESA-N
XLogP1.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate
CID 162419452
(cis)-2-Amino-1,3-dimethyl-indan-2-carboxylic acid ethyl ester
CID 59314113
Ethyl 2-amino-1,3-dimethyl-1,3-dihydroindene-2-carboxylate
CID 68590715
Ethyl 2-hydrazinyl-1,3-dihydroindene-2-carboxylate
CID 149030219
Diethyl 4-phenyl-1,4-dihydropyrazole-5,5-dicarboxylate
CID 271886
ethyl (3aS,8bS)-4,8b-dihydro-1H-indeno[2,1-c]pyrazole-3a-carboxylate
CID 11401960
(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one
CID 100924149

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate?
The IUPAC name of ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate (CID 11183820) is ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate?
The canonical SMILES for ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate is CCOC(=O)[C@]12Cc3ccccc3[C@H]1C=NN2.
What is the InChIKey of ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate?
The InChIKey is SVZUOZIJKBYCFV-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/h3-6,8,11,15H,2,7H2,1H3/t11-,13+/m1/s1.
What are the key properties of ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate?
ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate is sourced from PubChem (CID 11183820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).