ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate

C13H14N2O2 — CID 162419452

IUPACethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2c3ccccc3CC12
InChIInChI=1S/C13H14N2O2/c1-2-17-13(16)12-10-7-8-5-3-4-6-9(8)11(10)14-15-12/h3-6,10-11,14H,2,7H2,1H3
InChIKeyOISBFLXBIJOJDJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.42
Rot. Bonds2

About ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate

ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate (PubChem CID 162419452) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate
PubChem CID162419452
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Nameethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2c3ccccc3CC12
InChIInChI=1S/C13H14N2O2/c1-2-17-13(16)12-10-7-8-5-3-4-6-9(8)11(10)14-15-12/h3-6,10-11,14H,2,7H2,1H3
InChIKeyOISBFLXBIJOJDJ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 162419202
ethyl 5-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 67765909
ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409
methyl 5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 272634
methyl 4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 11834979
methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 59664794
methyl (4S,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 827537
methyl (4R,5R)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 6543917
methyl (4S,5S)-4,5-diphenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7113043
Methyl 3,4-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),4,7(11),12,14-pentaene-5-carboxylate
CID 10492115
ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate
CID 11183820
ethyl (4S)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 15362388

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate (CID 162419452) is ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate is CCOC(=O)C1=NNC2c3ccccc3CC12.
What is the InChIKey of ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate?
The InChIKey is OISBFLXBIJOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-17-13(16)12-10-7-8-5-3-4-6-9(8)11(10)14-15-12/h3-6,10-11,14H,2,7H2,1H3.
What are the key properties of ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate?
ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3a,4,8b-tetrahydroindeno[1,2-c]pyrazole-3-carboxylate is sourced from PubChem (CID 162419452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).