5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

C11H15BrN2O — CID 68678232

IUPAC5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1cc(C2CC2)n2n1C(Br)CCCC2
InChIInChI=1S/C11H15BrN2O/c12-10-3-1-2-6-13-9(8-4-5-8)7-11(15)14(10)13/h7-8,10H,1-6H2
InChIKeyBGYAAKHGJFWFNH-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.60
Rot. Bonds1

About 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one

5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (PubChem CID 68678232) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.

Molecular Properties

Compound Name5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
PubChem CID68678232
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one
SMILESO=c1cc(C2CC2)n2n1C(Br)CCCC2
InChIInChI=1S/C11H15BrN2O/c12-10-3-1-2-6-13-9(8-4-5-8)7-11(15)14(10)13/h7-8,10H,1-6H2
InChIKeyBGYAAKHGJFWFNH-UHFFFAOYSA-N
XLogP2.60
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The IUPAC name of 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one (CID 68678232) is 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one.
What is the SMILES notation for 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The canonical SMILES for 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is O=c1cc(C2CC2)n2n1C(Br)CCCC2.
What is the InChIKey of 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
The InChIKey is BGYAAKHGJFWFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c12-10-3-1-2-6-13-9(8-4-5-8)7-11(15)14(10)13/h7-8,10H,1-6H2.
What are the key properties of 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one?
5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one has a molecular weight of 271.16 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-3-one is sourced from PubChem (CID 68678232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).