3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C25H33N3 — CID 3499527

IUPAC3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1C
InChIInChI=1S/C25H33N3/c1-16-6-7-21(9-17(16)2)28-24-22(5-3-4-8-26-24)23(27-28)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,9,18-20,26H,3-5,8,10-15H2,1-2H3
InChIKeyYZJBBYTWHIGGQB-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.71
Rot. Bonds2

About 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3499527) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3499527
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1C
InChIInChI=1S/C25H33N3/c1-16-6-7-21(9-17(16)2)28-24-22(5-3-4-8-26-24)23(27-28)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,9,18-20,26H,3-5,8,10-15H2,1-2H3
InChIKeyYZJBBYTWHIGGQB-UHFFFAOYSA-N
XLogP5.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4045417
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
3-(5-bromo-3-pyridinyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5145046
1-(3,4-dimethylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916181
3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3951683
3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3964111
3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
CID 4000866
2-[3-(1-adamantyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3520112
3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4213852
1-(3,4-dimethylphenyl)-3-naphthalen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4655768
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
1-(3-chloro-4-methylphenyl)-3-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4575507

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3499527) is 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1C.
What is the InChIKey of 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YZJBBYTWHIGGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3/c1-16-6-7-21(9-17(16)2)28-24-22(5-3-4-8-26-24)23(27-28)25-13-18-10-19(14-25)12-20(11-18)15-25/h6-7,9,18-20,26H,3-5,8,10-15H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 375.56 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3499527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).