4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline

C12H13BrFN3 — CID 64770630

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
SMILESCc1nn(Cc2ccc(N)cc2F)c(C)c1Br
InChIInChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)6-9-3-4-10(15)5-11(9)14/h3-5H,6,15H2,1-2H3
InChIKeyARLWGFQNEZNPQN-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.03
Rot. Bonds2

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline (PubChem CID 64770630) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
PubChem CID64770630
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
SMILESCc1nn(Cc2ccc(N)cc2F)c(C)c1Br
InChIInChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)6-9-3-4-10(15)5-11(9)14/h3-5H,6,15H2,1-2H3
InChIKeyARLWGFQNEZNPQN-UHFFFAOYSA-N
XLogP3.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.03
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 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline (CID 64770630) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline is Cc1nn(Cc2ccc(N)cc2F)c(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The InChIKey is ARLWGFQNEZNPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)6-9-3-4-10(15)5-11(9)14/h3-5H,6,15H2,1-2H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline has a molecular weight of 298.16 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 64770630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).