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

C16H13BrFN3 — CID 63338336

IUPAC2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C16H13BrFN3/c17-15-6-5-13(18)7-11(15)9-21-10-12(8-20-21)14-3-1-2-4-16(14)19/h1-8,10H,9,19H2
InChIKeyVBQWAQYLSMZICA-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.08
Rot. Bonds3

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

2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 63338336) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
PubChem CID63338336
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C16H13BrFN3/c17-15-6-5-13(18)7-11(15)9-21-10-12(8-20-21)14-3-1-2-4-16(14)19/h1-8,10H,9,19H2
InChIKeyVBQWAQYLSMZICA-UHFFFAOYSA-N
XLogP4.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338073
1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
CID 79783115
1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
CID 63338473
3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338231
4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 105371546
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
3-bromo-2-[(4-phenylpyrazol-1-yl)methyl]aniline
CID 62770783
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
CID 114345897
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
CID 171116020

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline (CID 63338336) is 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline is Nc1ccccc1-c1cnn(Cc2cc(F)ccc2Br)c1.
What is the InChIKey of 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is VBQWAQYLSMZICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-15-6-5-13(18)7-11(15)9-21-10-12(8-20-21)14-3-1-2-4-16(14)19/h1-8,10H,9,19H2.
What are the key properties of 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline?
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline has a molecular weight of 346.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 63338336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).