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

C10H17N3 — CID 159518469

IUPAC1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCCCn1ncc2c1CCNCC2
InChIInChI=1S/C10H17N3/c1-2-7-13-10-4-6-11-5-3-9(10)8-12-13/h8,11H,2-7H2,1H3
InChIKeyQCCWTOZIGUAGLH-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.98
Rot. Bonds2

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

1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 159518469) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID159518469
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCCCn1ncc2c1CCNCC2
InChIInChI=1S/C10H17N3/c1-2-7-13-10-4-6-11-5-3-9(10)8-12-13/h8,11H,2-7H2,1H3
InChIKeyQCCWTOZIGUAGLH-UHFFFAOYSA-N
XLogP0.98
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 159518469) is 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is CCCn1ncc2c1CCNCC2.
What is the InChIKey of 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is QCCWTOZIGUAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-7-13-10-4-6-11-5-3-9(10)8-12-13/h8,11H,2-7H2,1H3.
What are the key properties of 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 179.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 159518469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).