7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

C15H22BrN3O — CID 115804218

IUPAC7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1C2CCCCC21
InChIInChI=1S/C15H22BrN3O/c1-18(2)7-8-19-14(12(16)9-17-19)15(20)13-10-5-3-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3
InChIKeyAANXOOLQGZTNSQ-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.83
Rot. Bonds5

About 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone

7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (PubChem CID 115804218) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
PubChem CID115804218
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1C2CCCCC21
InChIInChI=1S/C15H22BrN3O/c1-18(2)7-8-19-14(12(16)9-17-19)15(20)13-10-5-3-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3
InChIKeyAANXOOLQGZTNSQ-UHFFFAOYSA-N
XLogP2.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone with MolForge

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Related Compounds

7-bicyclo[4.1.0]heptanyl-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanone
CID 115803154
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
CID 114669133
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669933
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
CID 103450851
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-bromophenyl)methanone
CID 114638819

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone (CID 115804218) is 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is CN(C)CCn1ncc(Br)c1C(=O)C1C2CCCCC21.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
The InChIKey is AANXOOLQGZTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-18(2)7-8-19-14(12(16)9-17-19)15(20)13-10-5-3-4-6-11(10)13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone?
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone has a molecular weight of 340.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 115804218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).