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

C17H22BrN3 — CID 107085323

IUPAC4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(N2CC(C)CC2C)c1CBr
InChIInChI=1S/C17H22BrN3/c1-12-9-13(2)20(11-12)17-16(10-18)14(3)19-21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
InChIKeyDZCZWQIDNHMMOE-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.31
Rot. Bonds3

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

4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole (PubChem CID 107085323) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
PubChem CID107085323
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(N2CC(C)CC2C)c1CBr
InChIInChI=1S/C17H22BrN3/c1-12-9-13(2)20(11-12)17-16(10-18)14(3)19-21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3
InChIKeyDZCZWQIDNHMMOE-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
CID 107081641
4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107083396
[3-methyl-5-(3-methylmorpholin-4-yl)-1-phenylpyrazol-4-yl]methanamine
CID 43542446
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,5-trimethylpiperidine-1-sulfonamide
CID 134002490
[3-methyl-5-(3-methylpyrrolidin-1-yl)-1-phenylpyrazol-4-yl]methanol
CID 61226185
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080390
4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080054
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
1-[4-(aminomethyl)-3-methyl-1-phenylpyrazol-5-yl]piperidin-3-ol
CID 61434843
2-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)ethanamine
CID 20983039
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 29196845

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole (CID 107085323) is 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(N2CC(C)CC2C)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
The InChIKey is DZCZWQIDNHMMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-12-9-13(2)20(11-12)17-16(10-18)14(3)19-21(17)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole?
4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole has a molecular weight of 348.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 107085323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).