3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline

C16H14BrN3 — CID 62770783

IUPAC3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H14BrN3/c17-15-7-4-8-16(18)14(15)11-20-10-13(9-19-20)12-5-2-1-3-6-12/h1-10H,11,18H2
InChIKeyVNXXTYFIYLQKTI-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.94
Rot. Bonds3

About 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline

3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline (PubChem CID 62770783) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline
PubChem CID62770783
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline
SMILESNc1cccc(Br)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C16H14BrN3/c17-15-7-4-8-16(18)14(15)11-20-10-13(9-19-20)12-5-2-1-3-6-12/h1-10H,11,18H2
InChIKeyVNXXTYFIYLQKTI-UHFFFAOYSA-N
XLogP3.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.94
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 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline (CID 62770783) is 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline is Nc1cccc(Br)c1Cn1cc(-c2ccccc2)cn1.
What is the InChIKey of 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline?
The InChIKey is VNXXTYFIYLQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-15-7-4-8-16(18)14(15)11-20-10-13(9-19-20)12-5-2-1-3-6-12/h1-10H,11,18H2.
What are the key properties of 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline?
3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 62770783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).