7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride

C9H17Cl2N3 — CID 126794687

IUPAC7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride
SMILESCC1(C)CNCc2cn[nH]c2C1.Cl.Cl
InChIInChI=1S/C9H15N3.2ClH/c1-9(2)3-8-7(4-10-6-9)5-11-12-8;;/h5,10H,3-4,6H2,1-2H3,(H,11,12);2*1H
InChIKeyRDBDJMKBTQMAJN-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.93
Rot. Bonds

About 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride

7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride (PubChem CID 126794687) has the molecular formula C9H17Cl2N3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride.

Molecular Properties

Compound Name7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride
PubChem CID126794687
Molecular FormulaC9H17Cl2N3
Molecular Weight238.16 g/mol
Exact Mass237.08
IUPAC Name7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride
SMILESCC1(C)CNCc2cn[nH]c2C1.Cl.Cl
InChIInChI=1S/C9H15N3.2ClH/c1-9(2)3-8-7(4-10-6-9)5-11-12-8;;/h5,10H,3-4,6H2,1-2H3,(H,11,12);2*1H
InChIKeyRDBDJMKBTQMAJN-UHFFFAOYSA-N
XLogP1.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride?
The IUPAC name of 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride (CID 126794687) is 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride.
What is the SMILES notation for 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride?
The canonical SMILES for 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride is CC1(C)CNCc2cn[nH]c2C1.Cl.Cl.
What is the InChIKey of 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride?
The InChIKey is RDBDJMKBTQMAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.2ClH/c1-9(2)3-8-7(4-10-6-9)5-11-12-8;;/h5,10H,3-4,6H2,1-2H3,(H,11,12);2*1H.
What are the key properties of 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride?
7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride has a molecular weight of 238.16 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4,5,6,8-tetrahydro-1H-pyrazolo[4,5-c]azepine;dihydrochloride is sourced from PubChem (CID 126794687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).