N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine

C16H21BrFN3 — CID 106647758

IUPACN-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)c1cc(CC)nn1CC
InChIInChI=1S/C16H21BrFN3/c1-4-11-10-14(21(6-3)20-11)16(19-5-2)12-8-7-9-13(17)15(12)18/h7-10,16,19H,4-6H2,1-3H3
InChIKeyMPWYREJLFBHSRO-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.07
Rot. Bonds6

About N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine

N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine (PubChem CID 106647758) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
PubChem CID106647758
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1F)c1cc(CC)nn1CC
InChIInChI=1S/C16H21BrFN3/c1-4-11-10-14(21(6-3)20-11)16(19-5-2)12-8-7-9-13(17)15(12)18/h7-10,16,19H,4-6H2,1-3H3
InChIKeyMPWYREJLFBHSRO-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
CID 105173638
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 107953661
N-[(1,3-diethylpyrazol-5-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 105119622
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 107953676
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 107953245
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
N-[(3-bromo-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 106645960
N-[(3-bromo-2-fluorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 106647623
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(4-bromo-2,6-difluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106648036
N-[(3-bromo-2-fluorophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 106647833
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]ethanamine
CID 106646204

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine (CID 106647758) is N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine is CCNC(c1cccc(Br)c1F)c1cc(CC)nn1CC.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
The InChIKey is MPWYREJLFBHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-11-10-14(21(6-3)20-11)16(19-5-2)12-8-7-9-13(17)15(12)18/h7-10,16,19H,4-6H2,1-3H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine?
N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine has a molecular weight of 354.27 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 106647758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).