(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole

C21H24N2 — CID 7203616

IUPAC(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
SMILESc1ccc(C2(c3ccccc3)N=N[C@H]3CCCCCC[C@H]32)cc1
InChIInChI=1S/C21H24N2/c1-2-10-16-20-19(15-9-1)21(23-22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20+/m1/s1
InChIKeyISYLWKJUEUUWNE-UXHICEINSA-N
MW304.44 g/mol
LogP5.74
Rot. Bonds2

About (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole

(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole (PubChem CID 7203616) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
PubChem CID7203616
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
SMILESc1ccc(C2(c3ccccc3)N=N[C@H]3CCCCCC[C@H]32)cc1
InChIInChI=1S/C21H24N2/c1-2-10-16-20-19(15-9-1)21(23-22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20+/m1/s1
InChIKeyISYLWKJUEUUWNE-UXHICEINSA-N
XLogP5.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole with MolForge

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Related Compounds

(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
CID 101105707
(1S,2R,5S,6R,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 124909462
(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 98554631
(1S,2S,6R,7S,8S)-8-methyl-7-phenyl-13,14-diazatetracyclo[5.5.2.01,8.02,6]tetradec-13-ene
CID 11780936
(1S,2R,6S,7R)-1-[(Z)-2-iodoethenyl]-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 177392545
(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
CID 102110217
(1,2-diphenylcyclooctyl)phosphane
CID 22238653
(1S,2S,6R,7S)-1-ethenyl-10,10-dimethyl-7-phenyl-8,9-diazatricyclo[5.2.1.02,6]dec-8-ene
CID 10587844
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
(1R,5R)-6-phenylbicyclo[3.2.0]heptan-6-ol
CID 135044945
(1,2-diphenylcyclohexyl)silane
CID 175556330
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933

Frequently Asked Questions

What is the IUPAC name of (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole?
The IUPAC name of (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole (CID 7203616) is (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole.
What is the SMILES notation for (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole?
The canonical SMILES for (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole is c1ccc(C2(c3ccccc3)N=N[C@H]3CCCCCC[C@H]32)cc1.
What is the InChIKey of (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole?
The InChIKey is ISYLWKJUEUUWNE-UXHICEINSA-N. The full InChI is InChI=1S/C21H24N2/c1-2-10-16-20-19(15-9-1)21(23-22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20+/m1/s1.
What are the key properties of (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole?
(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole has a molecular weight of 304.44 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole is sourced from PubChem (CID 7203616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).