3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline

C15H18BrN3O — CID 103588284

IUPAC3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
SMILESNc1cc(Br)cc(OCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H18BrN3O/c16-11-7-12(17)9-15(8-11)20-10-13-5-6-19(18-13)14-3-1-2-4-14/h5-9,14H,1-4,10,17H2
InChIKeyBULMIQFULHGQQH-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.92
Rot. Bonds4

About 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline

3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline (PubChem CID 103588284) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
PubChem CID103588284
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
SMILESNc1cc(Br)cc(OCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H18BrN3O/c16-11-7-12(17)9-15(8-11)20-10-13-5-6-19(18-13)14-3-1-2-4-14/h5-9,14H,1-4,10,17H2
InChIKeyBULMIQFULHGQQH-UHFFFAOYSA-N
XLogP3.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline?
The IUPAC name of 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline (CID 103588284) is 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline is Nc1cc(Br)cc(OCc2ccn(C3CCCC3)n2)c1.
What is the InChIKey of 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline?
The InChIKey is BULMIQFULHGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-11-7-12(17)9-15(8-11)20-10-13-5-6-19(18-13)14-3-1-2-4-14/h5-9,14H,1-4,10,17H2.
What are the key properties of 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline?
3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline has a molecular weight of 336.23 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline is sourced from PubChem (CID 103588284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).