1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine

C12H13BrFN3 — CID 54909510

IUPAC1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C12H13BrFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3
InChIKeyQQHYOZVFZHTTTH-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.05
Rot. Bonds3

About 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine

1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine (PubChem CID 54909510) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
PubChem CID54909510
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C12H13BrFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3
InChIKeyQQHYOZVFZHTTTH-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine (CID 54909510) is 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine is CNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
The InChIKey is QQHYOZVFZHTTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-8(15-2)9-3-4-12(11(14)5-9)17-7-10(13)6-16-17/h3-8,15H,1-2H3.
What are the key properties of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine?
1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine has a molecular weight of 298.16 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 54909510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).