[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine

C13H16BrN3O — CID 116800206

IUPAC[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
SMILESCC(C)n1cc(Oc2ccc(CN)cc2Br)cn1
InChIInChI=1S/C13H16BrN3O/c1-9(2)17-8-11(7-16-17)18-13-4-3-10(6-15)5-12(13)14/h3-5,7-9H,6,15H2,1-2H3
InChIKeyPLXUVZAAXKXYOX-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.48
Rot. Bonds4

About [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine

[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine (PubChem CID 116800206) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
PubChem CID116800206
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
SMILESCC(C)n1cc(Oc2ccc(CN)cc2Br)cn1
InChIInChI=1S/C13H16BrN3O/c1-9(2)17-8-11(7-16-17)18-13-4-3-10(6-15)5-12(13)14/h3-5,7-9H,6,15H2,1-2H3
InChIKeyPLXUVZAAXKXYOX-UHFFFAOYSA-N
XLogP3.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893650
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
[2-(1-propan-2-ylpyrazol-4-yl)oxypyrimidin-5-yl]methanamine
CID 116802334
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
[5-chloro-6-(1-propan-2-ylpyrazol-4-yl)oxy-3-pyridinyl]methanamine
CID 116803066
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804291
(3-bromo-4-phenoxyphenyl)methanamine
CID 82797010
[3-bromo-4-(4-tert-butylphenoxy)phenyl]methanamine
CID 82798328
[3-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]methanamine
CID 82797816

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine?
The IUPAC name of [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine (CID 116800206) is [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine is CC(C)n1cc(Oc2ccc(CN)cc2Br)cn1.
What is the InChIKey of [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine?
The InChIKey is PLXUVZAAXKXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(2)17-8-11(7-16-17)18-13-4-3-10(6-15)5-12(13)14/h3-5,7-9H,6,15H2,1-2H3.
What are the key properties of [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine?
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine has a molecular weight of 310.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine is sourced from PubChem (CID 116800206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).