4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole

C17H22BrN3 — CID 107083396

IUPAC4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(N2CCCC2(C)C)c1CBr
InChIInChI=1S/C17H22BrN3/c1-13-15(12-18)16(20-11-7-10-17(20,2)3)21(19-13)14-8-5-4-6-9-14/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyXLBQICKQJYYIHA-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.45
Rot. Bonds3

About 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole

4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole (PubChem CID 107083396) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
PubChem CID107083396
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(N2CCCC2(C)C)c1CBr
InChIInChI=1S/C17H22BrN3/c1-13-15(12-18)16(20-11-7-10-17(20,2)3)21(19-13)14-8-5-4-6-9-14/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyXLBQICKQJYYIHA-UHFFFAOYSA-N
XLogP4.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107085323
2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
CID 107081641
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
2-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)ethanamine
CID 20983039
2-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)ethanamine
CID 20983040
4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080054
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methyl]ethanamine
CID 43280293
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080390
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol
CID 61419727
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-4-prop-1-en-2-ylpiperidine
CID 142170476
3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119185561

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole (CID 107083396) is 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(N2CCCC2(C)C)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The InChIKey is XLBQICKQJYYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-13-15(12-18)16(20-11-7-10-17(20,2)3)21(19-13)14-8-5-4-6-9-14/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole has a molecular weight of 348.29 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 107083396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).