3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine

C16H21BrFN3 — CID 115918105

IUPAC3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine
SMILESCCc1nn(CC)c(CC(F)(CN)c2ccccc2)c1Br
InChIInChI=1S/C16H21BrFN3/c1-3-13-15(17)14(21(4-2)20-13)10-16(18,11-19)12-8-6-5-7-9-12/h5-9H,3-4,10-11,19H2,1-2H3
InChIKeyMWLORCUFYMBJNS-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.59
Rot. Bonds6

About 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine

3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine (PubChem CID 115918105) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine
PubChem CID115918105
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine
SMILESCCc1nn(CC)c(CC(F)(CN)c2ccccc2)c1Br
InChIInChI=1S/C16H21BrFN3/c1-3-13-15(17)14(21(4-2)20-13)10-16(18,11-19)12-8-6-5-7-9-12/h5-9H,3-4,10-11,19H2,1-2H3
InChIKeyMWLORCUFYMBJNS-UHFFFAOYSA-N
XLogP3.59
TPSA43.84 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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1,3-diethylpyrazole
CID 79448216
1-(4-bromo-1,3-diethylpyrazol-5-yl)-2-(furan-3-yl)propan-2-ol
CID 115467182
1-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759618
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-amine
CID 79543366
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215689
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102418
4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
CID 102722648
3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-(4-methylphenyl)propan-1-amine
CID 79430400
N'-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79667456
1-anilino-3-(4-bromo-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116555306
4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
CID 66276780
(1R)-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(2-bromophenyl)ethanamine
CID 81378060

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine?
The IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine (CID 115918105) is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine is CCc1nn(CC)c(CC(F)(CN)c2ccccc2)c1Br.
What is the InChIKey of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine?
The InChIKey is MWLORCUFYMBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-3-13-15(17)14(21(4-2)20-13)10-16(18,11-19)12-8-6-5-7-9-12/h5-9H,3-4,10-11,19H2,1-2H3.
What are the key properties of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine?
3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-2-fluoro-2-phenylpropan-1-amine is sourced from PubChem (CID 115918105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).