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

C16H13BrFN3 — CID 63338231

IUPAC3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1cccc(-c2cnn(Cc3ccc(F)cc3Br)c2)c1
InChIInChI=1S/C16H13BrFN3/c17-16-7-14(18)5-4-12(16)9-21-10-13(8-20-21)11-2-1-3-15(19)6-11/h1-8,10H,9,19H2
InChIKeyVGTGWMQUZMWKRN-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.08
Rot. Bonds3

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

3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 63338231) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
PubChem CID63338231
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1cccc(-c2cnn(Cc3ccc(F)cc3Br)c2)c1
InChIInChI=1S/C16H13BrFN3/c17-16-7-14(18)5-4-12(16)9-21-10-13(8-20-21)11-2-1-3-15(19)6-11/h1-8,10H,9,19H2
InChIKeyVGTGWMQUZMWKRN-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline (CID 63338231) is 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline is Nc1cccc(-c2cnn(Cc3ccc(F)cc3Br)c2)c1.
What is the InChIKey of 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is VGTGWMQUZMWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-16-7-14(18)5-4-12(16)9-21-10-13(8-20-21)11-2-1-3-15(19)6-11/h1-8,10H,9,19H2.
What are the key properties of 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline?
3-[1-[(2-bromo-4-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 3-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 63338231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).