1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C9H15N3 — CID 84652260

IUPAC1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCc1nn(C)c2c1CCNCC2
InChIInChI=1S/C9H15N3/c1-7-8-3-5-10-6-4-9(8)12(2)11-7/h10H,3-6H2,1-2H3
InChIKeyKGHOHJITAILNGG-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.42
Rot. Bonds

About 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 84652260) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID84652260
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCc1nn(C)c2c1CCNCC2
InChIInChI=1S/C9H15N3/c1-7-8-3-5-10-6-4-9(8)12(2)11-7/h10H,3-6H2,1-2H3
InChIKeyKGHOHJITAILNGG-UHFFFAOYSA-N
XLogP0.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 84652260) is 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is Cc1nn(C)c2c1CCNCC2.
What is the InChIKey of 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is KGHOHJITAILNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-7-8-3-5-10-6-4-9(8)12(2)11-7/h10H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 165.24 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 84652260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).