1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole

C22H23Br3N4 — CID 161408035

IUPAC1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole
SMILESBrCc1ccccc1.Cc1[nH]ncc1Br.Cc1nn(Cc2ccccc2)cc1Br
InChIInChI=1S/C11H11BrN2.C7H7Br.C4H5BrN2/c1-9-11(12)8-14(13-9)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-4(5)2-6-7-3/h2-6,8H,7H2,1H3;1-5H,6H2;2H,1H3,(H,6,7)
InChIKeyVVCLXNKLPZGJJJ-UHFFFAOYSA-N
MW583.17 g/mol
LogP7.06
Rot. Bonds3

About 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole

1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole (PubChem CID 161408035) has the molecular formula C22H23Br3N4 and a molecular weight of 583.17 g/mol. Its IUPAC name is 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole
PubChem CID161408035
Molecular FormulaC22H23Br3N4
Molecular Weight583.17 g/mol
Exact Mass579.95
IUPAC Name1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole
SMILESBrCc1ccccc1.Cc1[nH]ncc1Br.Cc1nn(Cc2ccccc2)cc1Br
InChIInChI=1S/C11H11BrN2.C7H7Br.C4H5BrN2/c1-9-11(12)8-14(13-9)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-4(5)2-6-7-3/h2-6,8H,7H2,1H3;1-5H,6H2;2H,1H3,(H,6,7)
InChIKeyVVCLXNKLPZGJJJ-UHFFFAOYSA-N
XLogP7.06
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.17
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine
CID 16192057
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16192187
1-(1-ethylpyrazol-4-yl)-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 25286593
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190883
US10155727, Example 46
CID 118864329
US10155727, Example 36
CID 118864411
US10155727, Example 90
CID 130466755
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190250
4-(4-bromo-1H-pyrazol-3-yl)-1-ethyl-1H-pyrazole
CID 19616673
3-(3,5-dimethylpyrazol-1-yl)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 46990689
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 53616421
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 70716898

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole?
The IUPAC name of 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole (CID 161408035) is 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole.
What is the SMILES notation for 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole?
The canonical SMILES for 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole is BrCc1ccccc1.Cc1[nH]ncc1Br.Cc1nn(Cc2ccccc2)cc1Br.
What is the InChIKey of 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole?
The InChIKey is VVCLXNKLPZGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2.C7H7Br.C4H5BrN2/c1-9-11(12)8-14(13-9)7-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-3-4(5)2-6-7-3/h2-6,8H,7H2,1H3;1-5H,6H2;2H,1H3,(H,6,7).
What are the key properties of 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole?
1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole has a molecular weight of 583.17 g/mol, XLogP of 7.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole is sourced from PubChem (CID 161408035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).