4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole

C9H13BrN2O — CID 155936486

IUPAC4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole
SMILESCc1nn([C@H]2CCCO2)c(C)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6-9(10)7(2)12(11-6)8-4-3-5-13-8/h8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyKQWJWTXXUPXSQL-MRVPVSSYSA-N
MW245.12 g/mol
LogP2.57
Rot. Bonds1

About 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole

4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole (PubChem CID 155936486) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole
PubChem CID155936486
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole
SMILESCc1nn([C@H]2CCCO2)c(C)c1Br
InChIInChI=1S/C9H13BrN2O/c1-6-9(10)7(2)12(11-6)8-4-3-5-13-8/h8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyKQWJWTXXUPXSQL-MRVPVSSYSA-N
XLogP2.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole (CID 155936486) is 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole is Cc1nn([C@H]2CCCO2)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole?
The InChIKey is KQWJWTXXUPXSQL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6-9(10)7(2)12(11-6)8-4-3-5-13-8/h8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole?
4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole has a molecular weight of 245.12 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-[(2R)-oxolan-2-yl]pyrazole is sourced from PubChem (CID 155936486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).