(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone

C9H12BrN3O2 — CID 130940185

IUPAC(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOCC(Br)C1
InChIInChI=1S/C9H12BrN3O2/c10-7-5-13(3-4-15-6-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyPPOKYWAPDKVSAR-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.65
Rot. Bonds1

About (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone

(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone (PubChem CID 130940185) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone
PubChem CID130940185
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCOCC(Br)C1
InChIInChI=1S/C9H12BrN3O2/c10-7-5-13(3-4-15-6-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyPPOKYWAPDKVSAR-UHFFFAOYSA-N
XLogP0.65
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl(1H-pyrazol-5-yl)methanone
CID 131643393
[2-(hydroxymethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81208376
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81209890
6-[[4-(1H-pyrazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 110269710
(3-bromo-4-methylpiperidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 102962456
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
[(6R)-6-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 95847965
[2-(1-aminoethyl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 81485136
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124966101
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 110111370
[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124993182
[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone?
The IUPAC name of (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone (CID 130940185) is (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCOCC(Br)C1.
What is the InChIKey of (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone?
The InChIKey is PPOKYWAPDKVSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c10-7-5-13(3-4-15-6-7)9(14)8-1-2-11-12-8/h1-2,7H,3-6H2,(H,11,12).
What are the key properties of (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone?
(6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone has a molecular weight of 274.12 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,4-oxazepan-4-yl)-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 130940185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).