5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

C16H13BrFN3 — CID 43777610

IUPAC5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(Br)cc1NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H13BrFN3/c17-13-4-7-15(18)16(10-13)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2
InChIKeyGEHCGUBCVXHVCC-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.39
Rot. Bonds4

About 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (PubChem CID 43777610) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
PubChem CID43777610
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
SMILESFc1ccc(Br)cc1NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H13BrFN3/c17-13-4-7-15(18)16(10-13)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2
InChIKeyGEHCGUBCVXHVCC-UHFFFAOYSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (CID 43777610) is 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is Fc1ccc(Br)cc1NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
The InChIKey is GEHCGUBCVXHVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-13-4-7-15(18)16(10-13)19-11-12-2-5-14(6-3-12)21-9-1-8-20-21/h1-10,19H,11H2.
What are the key properties of 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?
5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline has a molecular weight of 346.20 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 43777610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).