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

C25H33N3 — CID 4045417

IUPAC3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1
InChIInChI=1S/C25H33N3/c1-2-17-6-8-21(9-7-17)28-24-22(5-3-4-10-26-24)23(27-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h6-9,18-20,26H,2-5,10-16H2,1H3
InChIKeyYEODPBQBGOYIPK-UHFFFAOYSA-N
MW375.56 g/mol
LogP5.65
Rot. Bonds3

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

3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4045417) has the molecular formula C25H33N3 and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4045417
Molecular FormulaC25H33N3
Molecular Weight375.56 g/mol
Exact Mass375.27
IUPAC Name3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1
InChIInChI=1S/C25H33N3/c1-2-17-6-8-21(9-7-17)28-24-22(5-3-4-10-26-24)23(27-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h6-9,18-20,26H,2-5,10-16H2,1H3
InChIKeyYEODPBQBGOYIPK-UHFFFAOYSA-N
XLogP5.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3499527
3-(1-adamantyl)-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5037742
1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4255284
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
3-ethyl-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4209928
1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538092
3-(1-adamantyl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3951683
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
3-(1-adamantyl)-1-(2-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3964111
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4045417) is 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCc1ccc(-n2nc(C34CC5CC(CC(C5)C3)C4)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YEODPBQBGOYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3/c1-2-17-6-8-21(9-7-17)28-24-22(5-3-4-10-26-24)23(27-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h6-9,18-20,26H,2-5,10-16H2,1H3.
What are the key properties of 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 375.56 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4045417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).