[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine

C12H13BrFN3 — CID 55133450

IUPAC[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine
SMILESCc1nn(-c2ccc(CN)cc2F)c(C)c1Br
InChIInChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)11-4-3-9(6-15)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeySPGOSVPLSRUBRT-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.85
Rot. Bonds2

About [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine (PubChem CID 55133450) 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)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine
PubChem CID55133450
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine
SMILESCc1nn(-c2ccc(CN)cc2F)c(C)c1Br
InChIInChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)11-4-3-9(6-15)5-10(11)14/h3-5H,6,15H2,1-2H3
InChIKeySPGOSVPLSRUBRT-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine (CID 55133450) is [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine is Cc1nn(-c2ccc(CN)cc2F)c(C)c1Br.
What is the InChIKey of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine?
The InChIKey is SPGOSVPLSRUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-7-12(13)8(2)17(16-7)11-4-3-9(6-15)5-10(11)14/h3-5H,6,15H2,1-2H3.
What are the key properties of [4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine?
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine has a molecular weight of 298.16 g/mol, XLogP of 2.85, 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)-3-fluorophenyl]methanamine is sourced from PubChem (CID 55133450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).