(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone

C12H16BrN3O — CID 80677379

IUPAC(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC2CC(Br)C3)cn1
InChIInChI=1S/C12H16BrN3O/c1-15-7-8(6-14-15)12(17)16-10-2-3-11(16)5-9(13)4-10/h6-7,9-11H,2-5H2,1H3
InChIKeyDABIFULHGWRXNB-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.95
Rot. Bonds1

About (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 80677379) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID80677379
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2C3CCC2CC(Br)C3)cn1
InChIInChI=1S/C12H16BrN3O/c1-15-7-8(6-14-15)12(17)16-10-2-3-11(16)5-9(13)4-10/h6-7,9-11H,2-5H2,1H3
InChIKeyDABIFULHGWRXNB-UHFFFAOYSA-N
XLogP1.95
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
CID 80678705
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
[(3S)-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylpyrazol-4-yl)methanone
CID 110211675
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80678510
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
CID 80677575
N-(4-bromocyclohexyl)-1-methylpyrazole-4-carboxamide
CID 114309173
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-naphthalen-2-ylmethanone
CID 80670248
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
[4-(1-hydroxyethyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 113238255
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(3-iodophenyl)methanone
CID 80677856
methyl 1-(1-methylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51075508
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171

Frequently Asked Questions

What is the IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone (CID 80677379) is (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2C3CCC2CC(Br)C3)cn1.
What is the InChIKey of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is DABIFULHGWRXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-7-8(6-14-15)12(17)16-10-2-3-11(16)5-9(13)4-10/h6-7,9-11H,2-5H2,1H3.
What are the key properties of (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone?
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 298.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 80677379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).