4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole

C10H17BrN2 — CID 83094887

IUPAC4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole
SMILESCn1cc(CCBr)c(C(C)(C)C)n1
InChIInChI=1S/C10H17BrN2/c1-10(2,3)9-8(5-6-11)7-13(4)12-9/h7H,5-6H2,1-4H3
InChIKeyQITAHTADPJRUIX-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.65
Rot. Bonds2

About 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole

4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole (PubChem CID 83094887) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole
PubChem CID83094887
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole
SMILESCn1cc(CCBr)c(C(C)(C)C)n1
InChIInChI=1S/C10H17BrN2/c1-10(2,3)9-8(5-6-11)7-13(4)12-9/h7H,5-6H2,1-4H3
InChIKeyQITAHTADPJRUIX-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-tert-butyl-1-methylpyrazol-4-yl)-N-propan-2-ylbutan-1-amine
CID 83094424
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
3-tert-butyl-4-chloro-1-methylpyrazole
CID 58331974
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-ethylamino]acetic acid
CID 83095265
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-5-methylpyridin-3-amine
CID 103887758
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-cyclopropylpropan-2-amine
CID 114110449
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trichloroaniline
CID 83092160
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,4,5-trifluoroaniline
CID 83090340

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole?
The IUPAC name of 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole (CID 83094887) is 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole.
What is the SMILES notation for 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole?
The canonical SMILES for 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole is Cn1cc(CCBr)c(C(C)(C)C)n1.
What is the InChIKey of 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole?
The InChIKey is QITAHTADPJRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-10(2,3)9-8(5-6-11)7-13(4)12-9/h7H,5-6H2,1-4H3.
What are the key properties of 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole?
4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole has a molecular weight of 245.16 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-3-tert-butyl-1-methylpyrazole is sourced from PubChem (CID 83094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).