4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole

C10H13BrN2O2 — CID 125427212

IUPAC4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCCn1ncc(Br)c1[C@]12CO[C@@H](C)[C@H]1O2
InChIInChI=1S/C10H13BrN2O2/c1-3-13-8(7(11)4-12-13)10-5-14-6(2)9(10)15-10/h4,6,9H,3,5H2,1-2H3/t6-,9+,10+/m0/s1
InChIKeyUGUNLCPQRAUGNQ-WQGWLQIFSA-N
MW273.13 g/mol
LogP1.68
Rot. Bonds2

About 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole

4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole (PubChem CID 125427212) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
PubChem CID125427212
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
SMILESCCn1ncc(Br)c1[C@]12CO[C@@H](C)[C@H]1O2
InChIInChI=1S/C10H13BrN2O2/c1-3-13-8(7(11)4-12-13)10-5-14-6(2)9(10)15-10/h4,6,9H,3,5H2,1-2H3/t6-,9+,10+/m0/s1
InChIKeyUGUNLCPQRAUGNQ-WQGWLQIFSA-N
XLogP1.68
TPSA39.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.68
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-ethyl-5-[(1S,4R,5S)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125427211
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-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
3-(4-bromo-1-ethylpyrazol-5-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 114667753
4-bromo-1-(methoxymethyl)-5-[(1S,5S)-6-oxabicyclo[3.1.0]hexan-1-yl]pyrazole
CID 125426443
4-bromo-1,5-diethylpyrazole
CID 66959053
(4-bromo-1-ethylpyrazol-5-yl)-(2-methylcyclopropyl)methanamine
CID 114655875
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543833
4-bromo-1-ethyl-5-propylpyrazole
CID 105470593
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(oxolan-2-yl)ethanamine
CID 114646680
4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The IUPAC name of 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole (CID 125427212) is 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The canonical SMILES for 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole is CCn1ncc(Br)c1[C@]12CO[C@@H](C)[C@H]1O2.
What is the InChIKey of 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole?
The InChIKey is UGUNLCPQRAUGNQ-WQGWLQIFSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-3-13-8(7(11)4-12-13)10-5-14-6(2)9(10)15-10/h4,6,9H,3,5H2,1-2H3/t6-,9+,10+/m0/s1.
What are the key properties of 4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole?
4-bromo-1-ethyl-5-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole has a molecular weight of 273.13 g/mol, XLogP of 1.68, 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-[(1S,4S,5R)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]pyrazole is sourced from PubChem (CID 125427212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).