2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol

C11H17BrN2O — CID 102641829

IUPAC2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H17BrN2O/c1-5-11(3,7-15)6-9-10(12)8(2)13-14(9)4/h5,15H,1,6-7H2,2-4H3
InChIKeyUUHHMEFMHMLLBK-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.22
Rot. Bonds4

About 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol

2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol (PubChem CID 102641829) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
PubChem CID102641829
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H17BrN2O/c1-5-11(3,7-15)6-9-10(12)8(2)13-14(9)4/h5,15H,1,6-7H2,2-4H3
InChIKeyUUHHMEFMHMLLBK-UHFFFAOYSA-N
XLogP2.22
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The IUPAC name of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol (CID 102641829) is 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol is C=CC(C)(CO)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
The InChIKey is UUHHMEFMHMLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-5-11(3,7-15)6-9-10(12)8(2)13-14(9)4/h5,15H,1,6-7H2,2-4H3.
What are the key properties of 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol?
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol has a molecular weight of 273.17 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 102641829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).