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

C11H18BrN3 — CID 107080851

IUPAC4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
SMILESCc1nn(C)c(N2CCC(C)C2)c1CBr
InChIInChI=1S/C11H18BrN3/c1-8-4-5-15(7-8)11-10(6-12)9(2)13-14(11)3/h8H,4-7H2,1-3H3
InChIKeyKBAYLEJDTZIYHK-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.47
Rot. Bonds2

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

4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole (PubChem CID 107080851) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
PubChem CID107080851
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole
SMILESCc1nn(C)c(N2CCC(C)C2)c1CBr
InChIInChI=1S/C11H18BrN3/c1-8-4-5-15(7-8)11-10(6-12)9(2)13-14(11)3/h8H,4-7H2,1-3H3
InChIKeyKBAYLEJDTZIYHK-UHFFFAOYSA-N
XLogP2.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole?
The IUPAC name of 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole (CID 107080851) is 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole is Cc1nn(C)c(N2CCC(C)C2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole?
The InChIKey is KBAYLEJDTZIYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-8-4-5-15(7-8)11-10(6-12)9(2)13-14(11)3/h8H,4-7H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole?
4-(bromomethyl)-1,3-dimethyl-5-(3-methylpyrrolidin-1-yl)pyrazole has a molecular weight of 272.19 g/mol, XLogP of 2.47, 2 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-methylpyrrolidin-1-yl)pyrazole is sourced from PubChem (CID 107080851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).