4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole

C10H13BrN2OS — CID 125427152

IUPAC4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
SMILESCCn1ncc(Br)c1[C@]12CSCC[C@@H]1O2
InChIInChI=1S/C10H13BrN2OS/c1-2-13-9(7(11)5-12-13)10-6-15-4-3-8(10)14-10/h5,8H,2-4,6H2,1H3/t8-,10-/m0/s1
InChIKeySMXAUCGXDJZMDC-WPRPVWTQSA-N
MW289.20 g/mol
LogP2.40
Rot. Bonds2

About 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole

4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole (PubChem CID 125427152) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
PubChem CID125427152
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
SMILESCCn1ncc(Br)c1[C@]12CSCC[C@@H]1O2
InChIInChI=1S/C10H13BrN2OS/c1-2-13-9(7(11)5-12-13)10-6-15-4-3-8(10)14-10/h5,8H,2-4,6H2,1H3/t8-,10-/m0/s1
InChIKeySMXAUCGXDJZMDC-WPRPVWTQSA-N
XLogP2.40
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060
4-bromo-1-ethyl-5-[(1S,4R,5S)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427211
4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427212
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125426443
4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125425806
3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 114667753
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
4-bromo-1,5-diethylpyrazole
CID 66959053
4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125426870
4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
4-bromo-1-ethylpyrazole-5-carbaldehyde
CID 7019417
[2-(4-bromo-1-ethylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methanamine
CID 114666692

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole?
The IUPAC name of 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole (CID 125427152) is 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole?
The canonical SMILES for 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole is CCn1ncc(Br)c1[C@]12CSCC[C@@H]1O2.
What is the InChIKey of 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole?
The InChIKey is SMXAUCGXDJZMDC-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-2-13-9(7(11)5-12-13)10-6-15-4-3-8(10)14-10/h5,8H,2-4,6H2,1H3/t8-,10-/m0/s1.
What are the key properties of 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole?
4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole has a molecular weight of 289.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole is sourced from PubChem (CID 125427152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).