3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline

C15H17BrFN3O — CID 64799432

IUPAC3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline
SMILESNc1cc(F)cc(Br)c1OCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H17BrFN3O/c16-13-7-10(17)8-14(18)15(13)21-9-11-5-6-20(19-11)12-3-1-2-4-12/h5-8,12H,1-4,9,18H2
InChIKeyHMKOBRBCZIMDKD-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.06
Rot. Bonds4

About 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline

3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline (PubChem CID 64799432) has the molecular formula C15H17BrFN3O and a molecular weight of 354.22 g/mol. Its IUPAC name is 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline
PubChem CID64799432
Molecular FormulaC15H17BrFN3O
Molecular Weight354.22 g/mol
Exact Mass353.05
IUPAC Name3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline
SMILESNc1cc(F)cc(Br)c1OCc1ccn(C2CCCC2)n1
InChIInChI=1S/C15H17BrFN3O/c16-13-7-10(17)8-14(18)15(13)21-9-11-5-6-20(19-11)12-3-1-2-4-12/h5-8,12H,1-4,9,18H2
InChIKeyHMKOBRBCZIMDKD-UHFFFAOYSA-N
XLogP4.06
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.06
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-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The IUPAC name of 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline (CID 64799432) is 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline is Nc1cc(F)cc(Br)c1OCc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline?
The InChIKey is HMKOBRBCZIMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O/c16-13-7-10(17)8-14(18)15(13)21-9-11-5-6-20(19-11)12-3-1-2-4-12/h5-8,12H,1-4,9,18H2.
What are the key properties of 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline?
3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline has a molecular weight of 354.22 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-fluoroaniline is sourced from PubChem (CID 64799432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).