1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C22H22N2O — CID 7072689

IUPAC1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O/c1-16(25)24-22(18-11-6-3-7-12-18)20-14-8-13-19(21(20)23-24)15-17-9-4-2-5-10-17/h2-7,9-12,15,20,22H,8,13-14H2,1H3/t20-,22-/m1/s1
InChIKeyAJAHXBHUQRMZKI-IFMALSPDSA-N
MW330.43 g/mol
LogP4.83
Rot. Bonds2

About 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 7072689) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID7072689
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H22N2O/c1-16(25)24-22(18-11-6-3-7-12-18)20-14-8-13-19(21(20)23-24)15-17-9-4-2-5-10-17/h2-7,9-12,15,20,22H,8,13-14H2,1H3/t20-,22-/m1/s1
InChIKeyAJAHXBHUQRMZKI-IFMALSPDSA-N
XLogP4.83
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7313133
1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 56697609
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837970
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837976
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 7072689) is 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is CC(=O)N1N=C2C(=Cc3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is AJAHXBHUQRMZKI-IFMALSPDSA-N. The full InChI is InChI=1S/C22H22N2O/c1-16(25)24-22(18-11-6-3-7-12-18)20-14-8-13-19(21(20)23-24)15-17-9-4-2-5-10-17/h2-7,9-12,15,20,22H,8,13-14H2,1H3/t20-,22-/m1/s1.
What are the key properties of 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 7072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).