2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline

C11H12BrN3 — CID 115557328

IUPAC2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline
SMILESCc1cnn(Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C11H12BrN3/c1-8-5-14-15(6-8)7-9-2-3-10(12)11(13)4-9/h2-6H,7,13H2,1H3
InChIKeyDXHXXYFOJLQZJT-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.58
Rot. Bonds2

About 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline

2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline (PubChem CID 115557328) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline
PubChem CID115557328
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline
SMILESCc1cnn(Cc2ccc(Br)c(N)c2)c1
InChIInChI=1S/C11H12BrN3/c1-8-5-14-15(6-8)7-9-2-3-10(12)11(13)4-9/h2-6H,7,13H2,1H3
InChIKeyDXHXXYFOJLQZJT-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline (CID 115557328) is 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline is Cc1cnn(Cc2ccc(Br)c(N)c2)c1.
What is the InChIKey of 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline?
The InChIKey is DXHXXYFOJLQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-8-5-14-15(6-8)7-9-2-3-10(12)11(13)4-9/h2-6H,7,13H2,1H3.
What are the key properties of 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline?
2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline has a molecular weight of 266.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 115557328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).