4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole

C11H17BrN2 — CID 83094363

IUPAC4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1C=C(CBr)C(C)C
InChIInChI=1S/C11H17BrN2/c1-8(2)10(6-12)5-11-7-14(4)13-9(11)3/h5,7-8H,6H2,1-4H3
InChIKeyRMZGZNYRKGSBLK-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.16
Rot. Bonds3

About 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole

4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole (PubChem CID 83094363) has the molecular formula C11H17BrN2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole
PubChem CID83094363
Molecular FormulaC11H17BrN2
Molecular Weight257.17 g/mol
Exact Mass256.06
IUPAC Name4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1C=C(CBr)C(C)C
InChIInChI=1S/C11H17BrN2/c1-8(2)10(6-12)5-11-7-14(4)13-9(11)3/h5,7-8H,6H2,1-4H3
InChIKeyRMZGZNYRKGSBLK-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-N,2-dimethylprop-2-en-1-amine
CID 83094821
(E)-4-(1,3-dimethylpyrazol-4-yl)-N-propylbut-3-en-2-amine
CID 103092667
1,3-dimethyl-4-propa-1,2-dienylpyrazole
CID 142348541
4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
CID 127002490
[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]azanium
CID 7019316
4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole
CID 66470862
(2E)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 112671587
(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 40599781
1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 19585896
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
CID 86812145
4-bromo-1,3-dimethylpyrazole
CID 12615416

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole (CID 83094363) is 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole is Cc1nn(C)cc1C=C(CBr)C(C)C.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole?
The InChIKey is RMZGZNYRKGSBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2/c1-8(2)10(6-12)5-11-7-14(4)13-9(11)3/h5,7-8H,6H2,1-4H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole?
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole has a molecular weight of 257.17 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 83094363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).