[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine

C12H14BrN3O — CID 114900847

IUPAC[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)n(C)n1
InChIInChI=1S/C12H14BrN3O/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyMZSQTHAVBGFSPE-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.74
Rot. Bonds3

About [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine

[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine (PubChem CID 114900847) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine
PubChem CID114900847
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine
SMILESCc1cc(Oc2cc(Br)ccc2CN)n(C)n1
InChIInChI=1S/C12H14BrN3O/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyMZSQTHAVBGFSPE-UHFFFAOYSA-N
XLogP2.74
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine?
The IUPAC name of [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine (CID 114900847) is [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine?
The canonical SMILES for [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine is Cc1cc(Oc2cc(Br)ccc2CN)n(C)n1.
What is the InChIKey of [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine?
The InChIKey is MZSQTHAVBGFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-5-12(16(2)15-8)17-11-6-10(13)4-3-9(11)7-14/h3-6H,7,14H2,1-2H3.
What are the key properties of [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine?
[4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine has a molecular weight of 296.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]methanamine is sourced from PubChem (CID 114900847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).