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

C18H27N5 — CID 4000866

IUPAC3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCCCC2
InChIInChI=1S/C18H27N5/c19-17(20)23-16-14(3-1-2-4-21-16)15(22-23)18-8-11-5-12(9-18)7-13(6-11)10-18/h11-13,21H,1-10H2,(H3,19,20)
InChIKeyTXEYTRAHHCAVKF-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.84
Rot. Bonds1

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

3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide (PubChem CID 4000866) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide.

Molecular Properties

Compound Name3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
PubChem CID4000866
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCCCC2
InChIInChI=1S/C18H27N5/c19-17(20)23-16-14(3-1-2-4-21-16)15(22-23)18-8-11-5-12(9-18)7-13(6-11)10-18/h11-13,21H,1-10H2,(H3,19,20)
InChIKeyTXEYTRAHHCAVKF-UHFFFAOYSA-N
XLogP2.84
TPSA79.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The IUPAC name of 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide (CID 4000866) is 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide.
What is the SMILES notation for 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The canonical SMILES for 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide is [H]/N=C(\N)n1nc(C23CC4CC(CC(C4)C2)C3)c2c1NCCCC2.
What is the InChIKey of 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
The InChIKey is TXEYTRAHHCAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c19-17(20)23-16-14(3-1-2-4-21-16)15(22-23)18-8-11-5-12(9-18)7-13(6-11)10-18/h11-13,21H,1-10H2,(H3,19,20).
What are the key properties of 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide?
3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide has a molecular weight of 313.45 g/mol, XLogP of 2.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboximidamide is sourced from PubChem (CID 4000866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).