4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole

C9H15BrN2 — CID 127002490

IUPAC4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1CC(C)CBr
InChIInChI=1S/C9H15BrN2/c1-7(5-10)4-9-6-12(3)11-8(9)2/h6-7H,4-5H2,1-3H3
InChIKeyWORXMBJBLJRLEV-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.30
Rot. Bonds3

About 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole

4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole (PubChem CID 127002490) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
PubChem CID127002490
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC Name4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1CC(C)CBr
InChIInChI=1S/C9H15BrN2/c1-7(5-10)4-9-6-12(3)11-8(9)2/h6-7H,4-5H2,1-3H3
InChIKeyWORXMBJBLJRLEV-UHFFFAOYSA-N
XLogP2.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.30
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

(2S)-1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 40599781
1-(1,3-dimethylpyrazol-4-yl)propan-2-amine
CID 19585896
4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole
CID 66470862
1-(1,3-dimethylpyrazol-4-yl)butan-2-amine;hydrochloride
CID 170889539
(1,3-dimethylpyrazol-4-yl)methanamine;hydrate;hydrochloride
CID 86812145
2-bromo-1-(1,3-dimethylpyrazol-4-yl)-4,4-dimethylpentan-3-one
CID 102807373
(2S)-3-(1,3-dimethylpyrazol-4-yl)-2-hydroxypropanoic acid
CID 125425002
2-(aminomethyl)-3-(1,3-dimethylpyrazol-4-yl)propan-1-ol
CID 83089118
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
ethyl 2-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 66518191
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3-dimethylpyrazole
CID 83094363
1,3-dimethyl-4-[2-(2-methylphenyl)ethyl]pyrazole;ethane
CID 91413155

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole?
The IUPAC name of 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole (CID 127002490) is 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole is Cc1nn(C)cc1CC(C)CBr.
What is the InChIKey of 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole?
The InChIKey is WORXMBJBLJRLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-7(5-10)4-9-6-12(3)11-8(9)2/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole?
4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole has a molecular weight of 231.14 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 127002490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).