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

C10H13BrN2O2 — CID 125426443

IUPAC4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCOCn1ncc(Br)c1[C@@]12CCC[C@@H]1O2
InChIInChI=1S/C10H13BrN2O2/c1-14-6-13-9(7(11)5-12-13)10-4-2-3-8(10)15-10/h5,8H,2-4,6H2,1H3/t8-,10+/m0/s1
InChIKeyJOXJYMMPKVAULV-WCBMZHEXSA-N
MW273.13 g/mol
LogP2.03
Rot. Bonds3

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

4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole (PubChem CID 125426443) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
PubChem CID125426443
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCOCn1ncc(Br)c1[C@@]12CCC[C@@H]1O2
InChIInChI=1S/C10H13BrN2O2/c1-14-6-13-9(7(11)5-12-13)10-4-2-3-8(10)15-10/h5,8H,2-4,6H2,1H3/t8-,10+/m0/s1
InChIKeyJOXJYMMPKVAULV-WCBMZHEXSA-N
XLogP2.03
TPSA39.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-methyl-5-[(1R,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125425806
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
4-bromo-5-[(1R,6R)-2,7-dioxabicyclo[4.1.0]heptan-6-yl]-1-ethylpyrazole
CID 125427060
4-bromo-1-ethyl-5-[(1R,6S)-7-oxa-3-thiabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125427152
4-bromo-1-methyl-5-[(1S,4R,6R)-4-methyl-7-oxabicyclo[4.1.0]heptan-1-yl]pyrazole
CID 125426870
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
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
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
CID 114657368
(1-amino-3-methylcyclohexyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669651

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The IUPAC name of 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole (CID 125426443) is 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The canonical SMILES for 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole is COCn1ncc(Br)c1[C@@]12CCC[C@@H]1O2.
What is the InChIKey of 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The InChIKey is JOXJYMMPKVAULV-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-14-6-13-9(7(11)5-12-13)10-4-2-3-8(10)15-10/h5,8H,2-4,6H2,1H3/t8-,10+/m0/s1.
What are the key properties of 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole?
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole has a molecular weight of 273.13 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole is sourced from PubChem (CID 125426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).