7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole

C20H20N2 — CID 4121302

IUPAC7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole
SMILESC(=C1CCCC2C1=NNC2c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2/c1-3-8-15(9-4-1)14-17-12-7-13-18-19(21-22-20(17)18)16-10-5-2-6-11-16/h1-6,8-11,14,18-19,21H,7,12-13H2
InChIKeyJTEFFYZPNKMRDZ-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.57
Rot. Bonds2

About 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole

7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole (PubChem CID 4121302) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole.

Molecular Properties

Compound Name7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole
PubChem CID4121302
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole
SMILESC(=C1CCCC2C1=NNC2c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N2/c1-3-8-15(9-4-1)14-17-12-7-13-18-19(21-22-20(17)18)16-10-5-2-6-11-16/h1-6,8-11,14,18-19,21H,7,12-13H2
InChIKeyJTEFFYZPNKMRDZ-UHFFFAOYSA-N
XLogP4.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole?
The IUPAC name of 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole (CID 4121302) is 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole.
What is the SMILES notation for 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole?
The canonical SMILES for 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole is C(=C1CCCC2C1=NNC2c1ccccc1)c1ccccc1.
What is the InChIKey of 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole?
The InChIKey is JTEFFYZPNKMRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-3-8-15(9-4-1)14-17-12-7-13-18-19(21-22-20(17)18)16-10-5-2-6-11-16/h1-6,8-11,14,18-19,21H,7,12-13H2.
What are the key properties of 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole?
7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole has a molecular weight of 288.39 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylidene-3-phenyl-2,3,3a,4,5,6-hexahydroindazole is sourced from PubChem (CID 4121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).