4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole

C9H11BrN2O — CID 125425806

IUPAC4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCn1ncc(Br)c1[C@]12CCC[C@H]1O2
InChIInChI=1S/C9H11BrN2O/c1-12-8(6(10)5-11-12)9-4-2-3-7(9)13-9/h5,7H,2-4H2,1H3/t7-,9+/m1/s1
InChIKeyBYGMLRWMFVRLPM-APPZFPTMSA-N
MW243.10 g/mol
LogP1.96
Rot. Bonds1

About 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole

4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole (PubChem CID 125425806) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
PubChem CID125425806
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCn1ncc(Br)c1[C@]12CCC[C@H]1O2
InChIInChI=1S/C9H11BrN2O/c1-12-8(6(10)5-11-12)9-4-2-3-7(9)13-9/h5,7H,2-4H2,1H3/t7-,9+/m1/s1
InChIKeyBYGMLRWMFVRLPM-APPZFPTMSA-N
XLogP1.96
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125426870
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125426443
4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
1-(4-bromo-1-methylpyrazol-5-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 114637955
3-amino-1-(4-bromo-1-methylpyrazol-5-yl)cyclopentan-1-ol
CID 114637212
4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125427152
1-(4-bromo-1-methylpyrazol-5-yl)-2,4-dimethylcyclohexan-1-ol
CID 114636063
3-(4-bromo-1-methylpyrazol-5-yl)-4-methylthiolan-3-ol
CID 130520171
1-methyl-2-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrrole
CID 125458224
4-(4-bromo-1-methylpyrazol-5-yl)-4-fluoropiperidine
CID 114667670

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole (CID 125425806) is 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole is Cn1ncc(Br)c1[C@]12CCC[C@H]1O2.
What is the InChIKey of 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The InChIKey is BYGMLRWMFVRLPM-APPZFPTMSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-12-8(6(10)5-11-12)9-4-2-3-7(9)13-9/h5,7H,2-4H2,1H3/t7-,9+/m1/s1.
What are the key properties of 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole has a molecular weight of 243.10 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole is sourced from PubChem (CID 125425806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).