1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine

C12H14BrN3O — CID 117125176

IUPAC1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine
SMILESCNC(C)n1cc(Oc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3O/c1-9(14-2)16-8-12(7-15-16)17-11-5-3-10(13)4-6-11/h3-9,14H,1-2H3
InChIKeyPRZKLFILOGCDMP-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine

1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine (PubChem CID 117125176) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine
PubChem CID117125176
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine
SMILESCNC(C)n1cc(Oc2ccc(Br)cc2)cn1
InChIInChI=1S/C12H14BrN3O/c1-9(14-2)16-8-12(7-15-16)17-11-5-3-10(13)4-6-11/h3-9,14H,1-2H3
InChIKeyPRZKLFILOGCDMP-UHFFFAOYSA-N
XLogP3.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine?
The IUPAC name of 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine (CID 117125176) is 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine?
The canonical SMILES for 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine is CNC(C)n1cc(Oc2ccc(Br)cc2)cn1.
What is the InChIKey of 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine?
The InChIKey is PRZKLFILOGCDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-9(14-2)16-8-12(7-15-16)17-11-5-3-10(13)4-6-11/h3-9,14H,1-2H3.
What are the key properties of 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine?
1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine has a molecular weight of 296.17 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenoxy)pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 117125176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).