9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

C16H12BrN5O2 — CID 129116974

IUPAC9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3nnco3)nn2-c2cc(Br)ccc2C12CC2
InChIInChI=1S/C16H12BrN5O2/c1-21-15(23)13-7-11(14-19-18-8-24-14)20-22(13)12-6-9(17)2-3-10(12)16(21)4-5-16/h2-3,6-8H,4-5H2,1H3
InChIKeyQUTRSCMMNHXRKB-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.76
Rot. Bonds1

About 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116974) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129116974
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cc(-c3nnco3)nn2-c2cc(Br)ccc2C12CC2
InChIInChI=1S/C16H12BrN5O2/c1-21-15(23)13-7-11(14-19-18-8-24-14)20-22(13)12-6-9(17)2-3-10(12)16(21)4-5-16/h2-3,6-8H,4-5H2,1H3
InChIKeyQUTRSCMMNHXRKB-UHFFFAOYSA-N
XLogP2.76
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129116974) is 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cc(-c3nnco3)nn2-c2cc(Br)ccc2C12CC2.
What is the InChIKey of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is QUTRSCMMNHXRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c1-21-15(23)13-7-11(14-19-18-8-24-14)20-22(13)12-6-9(17)2-3-10(12)16(21)4-5-16/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 386.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-bromo-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).