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

C13H15BrFN3 — CID 54909555

IUPAC1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H15BrFN3/c1-3-16-9(2)10-4-5-13(12(15)6-10)18-8-11(14)7-17-18/h4-9,16H,3H2,1-2H3
InChIKeyOUPCDIGGEMXCFF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.44
Rot. Bonds4

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

1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine (PubChem CID 54909555) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine
PubChem CID54909555
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1
InChIInChI=1S/C13H15BrFN3/c1-3-16-9(2)10-4-5-13(12(15)6-10)18-8-11(14)7-17-18/h4-9,16H,3H2,1-2H3
InChIKeyOUPCDIGGEMXCFF-UHFFFAOYSA-N
XLogP3.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.44
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-ethylethanamine?
The IUPAC name of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine (CID 54909555) is 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine is CCNC(C)c1ccc(-n2cc(Br)cn2)c(F)c1.
What is the InChIKey of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine?
The InChIKey is OUPCDIGGEMXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-3-16-9(2)10-4-5-13(12(15)6-10)18-8-11(14)7-17-18/h4-9,16H,3H2,1-2H3.
What are the key properties of 1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine?
1-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-ethylethanamine has a molecular weight of 312.19 g/mol, XLogP of 3.44, 4 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-ethylethanamine is sourced from PubChem (CID 54909555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).