1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole

C17H30N2 — CID 118696714

IUPAC1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
SMILESCC(C)(C)C1CCCc2c(cnn2C(C)(C)C)CC1
InChIInChI=1S/C17H30N2/c1-16(2,3)14-8-7-9-15-13(10-11-14)12-18-19(15)17(4,5)6/h12,14H,7-11H2,1-6H3
InChIKeyVGJCMHZYTGLUNK-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.57
Rot. Bonds

About 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole

1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole (PubChem CID 118696714) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole.

Molecular Properties

Compound Name1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
PubChem CID118696714
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole
SMILESCC(C)(C)C1CCCc2c(cnn2C(C)(C)C)CC1
InChIInChI=1S/C17H30N2/c1-16(2,3)14-8-7-9-15-13(10-11-14)12-18-19(15)17(4,5)6/h12,14H,7-11H2,1-6H3
InChIKeyVGJCMHZYTGLUNK-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]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 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The IUPAC name of 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole (CID 118696714) is 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole.
What is the SMILES notation for 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The canonical SMILES for 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole is CC(C)(C)C1CCCc2c(cnn2C(C)(C)C)CC1.
What is the InChIKey of 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
The InChIKey is VGJCMHZYTGLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-16(2,3)14-8-7-9-15-13(10-11-14)12-18-19(15)17(4,5)6/h12,14H,7-11H2,1-6H3.
What are the key properties of 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole?
1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole has a molecular weight of 262.44 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]pyrazole is sourced from PubChem (CID 118696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).