3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole

C21H22N2 — CID 5087043

IUPAC3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
SMILESc1ccc(C2(c3ccccc3)N=NC3=C2CCCCCC3)cc1
InChIInChI=1S/C21H22N2/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/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyFJWOHVDECYKNRI-UHFFFAOYSA-N
MW302.42 g/mol
LogP6.00
Rot. Bonds2

About 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole

3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole (PubChem CID 5087043) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole.

Molecular Properties

Compound Name3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
PubChem CID5087043
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
SMILESc1ccc(C2(c3ccccc3)N=NC3=C2CCCCCC3)cc1
InChIInChI=1S/C21H22N2/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/h3-8,11-14H,1-2,9-10,15-16H2
InChIKeyFJWOHVDECYKNRI-UHFFFAOYSA-N
XLogP6.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The IUPAC name of 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole (CID 5087043) is 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole.
What is the SMILES notation for 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The canonical SMILES for 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole is c1ccc(C2(c3ccccc3)N=NC3=C2CCCCCC3)cc1.
What is the InChIKey of 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
The InChIKey is FJWOHVDECYKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/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/h3-8,11-14H,1-2,9-10,15-16H2.
What are the key properties of 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole?
3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole has a molecular weight of 302.42 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole is sourced from PubChem (CID 5087043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).