2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane

C17H20BrN3 — CID 107081641

IUPAC2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
SMILESCc1nn(-c2ccccc2)c(N2CC3CCC2C3)c1CBr
InChIInChI=1S/C17H20BrN3/c1-12-16(10-18)17(20-11-13-7-8-15(20)9-13)21(19-12)14-5-3-2-4-6-14/h2-6,13,15H,7-11H2,1H3
InChIKeyMCVAECNVDUYRKL-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.06
Rot. Bonds3

About 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane

2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 107081641) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID107081641
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
SMILESCc1nn(-c2ccccc2)c(N2CC3CCC2C3)c1CBr
InChIInChI=1S/C17H20BrN3/c1-12-16(10-18)17(20-11-13-7-8-15(20)9-13)21(19-12)14-5-3-2-4-6-14/h2-6,13,15H,7-11H2,1H3
InChIKeyMCVAECNVDUYRKL-UHFFFAOYSA-N
XLogP4.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.06
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
4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107083396
2-[2-(bromomethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081644
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080390
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
[3-methyl-5-(3-methylmorpholin-4-yl)-1-phenylpyrazol-4-yl]methanamine
CID 43542446
[3-methyl-5-(3-methylpyrrolidin-1-yl)-1-phenylpyrazol-4-yl]methanol
CID 61226185
4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080054
1-[4-(aminomethyl)-3-methyl-1-phenylpyrazol-5-yl]piperidin-3-ol
CID 61434843
1-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968586
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 43281591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane (CID 107081641) is 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane is Cc1nn(-c2ccccc2)c(N2CC3CCC2C3)c1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is MCVAECNVDUYRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-12-16(10-18)17(20-11-13-7-8-15(20)9-13)21(19-12)14-5-3-2-4-6-14/h2-6,13,15H,7-11H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane?
2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 346.27 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 107081641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).