4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole

C13H22BrN3 — CID 107085118

IUPAC4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
SMILESCCCC1CCN(c2c(CBr)c(C)nn2C)C1
InChIInChI=1S/C13H22BrN3/c1-4-5-11-6-7-17(9-11)13-12(8-14)10(2)15-16(13)3/h11H,4-9H2,1-3H3
InChIKeySDMUAQOSUMIIQQ-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.25
Rot. Bonds4

About 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole

4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole (PubChem CID 107085118) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
PubChem CID107085118
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole
SMILESCCCC1CCN(c2c(CBr)c(C)nn2C)C1
InChIInChI=1S/C13H22BrN3/c1-4-5-11-6-7-17(9-11)13-12(8-14)10(2)15-16(13)3/h11H,4-9H2,1-3H3
InChIKeySDMUAQOSUMIIQQ-UHFFFAOYSA-N
XLogP3.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.25
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)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
CID 107080851
1-[1-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]piperidine
CID 107083333
5-(azetidin-1-yl)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 130547741
[1-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]pyrrolidin-3-yl]methanol
CID 112626629
2-[1-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]piperidin-3-yl]ethanol
CID 107228099
4-(bromomethyl)-5-(3,3-dimethylazetidin-1-yl)-1,3-dimethylpyrazole
CID 130691382
2-[1-[1,3-dimethyl-4-(methylaminomethyl)pyrazol-5-yl]piperidin-3-yl]ethanol
CID 107228127
2-[4-[4-(bromomethyl)-1,3-dimethylpyrazol-5-yl]piperazin-1-yl]pyrimidine
CID 107079291
[1-[4-(aminomethyl)-1,3-dimethylpyrazol-5-yl]piperidin-3-yl]methanol
CID 43590482
4-(bromomethyl)-5-(2-ethyl-5-methylpyrrolidin-1-yl)-1,3-dimethylpyrazole
CID 107084959
5-(bromomethyl)-3-methyl-2-(3-propylpyrrolidin-1-yl)pyridine
CID 107085109
1-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]-4-methylpiperidin-3-ol
CID 102959804

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole (CID 107085118) is 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole is CCCC1CCN(c2c(CBr)c(C)nn2C)C1.
What is the InChIKey of 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole?
The InChIKey is SDMUAQOSUMIIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-4-5-11-6-7-17(9-11)13-12(8-14)10(2)15-16(13)3/h11H,4-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole?
4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole has a molecular weight of 300.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-dimethyl-5-(3-propylpyrrolidin-1-yl)pyrazole is sourced from PubChem (CID 107085118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).