(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine

C13H22BrN3O — CID 66245604

IUPAC(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine
SMILESCCc1nn(CC)c(CO[C@H]2CCCNC2)c1Br
InChIInChI=1S/C13H22BrN3O/c1-3-11-13(14)12(17(4-2)16-11)9-18-10-6-5-7-15-8-10/h10,15H,3-9H2,1-2H3/t10-/m0/s1
InChIKeySTLJUHMFEDYCMM-JTQLQIEISA-N
MW316.24 g/mol
LogP2.50
Rot. Bonds5

About (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine

(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine (PubChem CID 66245604) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine.

Molecular Properties

Compound Name(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine
PubChem CID66245604
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine
SMILESCCc1nn(CC)c(CO[C@H]2CCCNC2)c1Br
InChIInChI=1S/C13H22BrN3O/c1-3-11-13(14)12(17(4-2)16-11)9-18-10-6-5-7-15-8-10/h10,15H,3-9H2,1-2H3/t10-/m0/s1
InChIKeySTLJUHMFEDYCMM-JTQLQIEISA-N
XLogP2.50
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine?
The IUPAC name of (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine (CID 66245604) is (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine.
What is the SMILES notation for (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine?
The canonical SMILES for (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine is CCc1nn(CC)c(CO[C@H]2CCCNC2)c1Br.
What is the InChIKey of (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine?
The InChIKey is STLJUHMFEDYCMM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-11-13(14)12(17(4-2)16-11)9-18-10-6-5-7-15-8-10/h10,15H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine?
(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine has a molecular weight of 316.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine is sourced from PubChem (CID 66245604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).