2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

C13H22BrFN4 — CID 106634875

IUPAC2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(F)C1CCCCN1
InChIInChI=1S/C13H22BrFN4/c1-18(2)7-8-19-13(10(14)9-17-19)12(15)11-5-3-4-6-16-11/h9,11-12,16H,3-8H2,1-2H3
InChIKeyMLNAZPZTTIALFK-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 106634875) has the molecular formula C13H22BrFN4 and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID106634875
Molecular FormulaC13H22BrFN4
Molecular Weight333.25 g/mol
Exact Mass332.10
IUPAC Name2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(F)C1CCCCN1
InChIInChI=1S/C13H22BrFN4/c1-18(2)7-8-19-13(10(14)9-17-19)12(15)11-5-3-4-6-16-11/h9,11-12,16H,3-8H2,1-2H3
InChIKeyMLNAZPZTTIALFK-UHFFFAOYSA-N
XLogP2.36
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 106634875) is 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C(F)C1CCCCN1.
What is the InChIKey of 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is MLNAZPZTTIALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrFN4/c1-18(2)7-8-19-13(10(14)9-17-19)12(15)11-5-3-4-6-16-11/h9,11-12,16H,3-8H2,1-2H3.
What are the key properties of 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 333.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[fluoro(piperidin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 106634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).