3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine

C16H21BrFN3 — CID 79434400

IUPAC3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(CNC)c1ccccc1F
InChIInChI=1S/C16H21BrFN3/c1-4-21-15(16(17)11(2)20-21)9-12(10-19-3)13-7-5-6-8-14(13)18/h5-8,12,19H,4,9-10H2,1-3H3
InChIKeyBTGCPGVUHFWKPI-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.66
Rot. Bonds6

About 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine

3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine (PubChem CID 79434400) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine
PubChem CID79434400
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC Name3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine
SMILESCCn1nc(C)c(Br)c1CC(CNC)c1ccccc1F
InChIInChI=1S/C16H21BrFN3/c1-4-21-15(16(17)11(2)20-21)9-12(10-19-3)13-7-5-6-8-14(13)18/h5-8,12,19H,4,9-10H2,1-3H3
InChIKeyBTGCPGVUHFWKPI-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine
CID 79439308
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
CID 104998054
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-chlorophenyl)-N-methylpropan-1-amine
CID 79433938
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-(2-bromophenyl)-N-methylpropan-1-amine
CID 79449234
4-bromo-5-[3-bromo-2-(2-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 79455166
2-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydrazinylethyl]aniline
CID 105223757
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-5-methylphenyl)ethanol
CID 115812795
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-6-fluorophenyl)ethyl]hydrazine
CID 105280339
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-amine
CID 79440988
1-(2-bromo-3-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 104998655
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 107538503
2-(2-fluorophenyl)-N-methyl-3-(2-methylphenyl)propan-1-amine
CID 79439531

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine (CID 79434400) is 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine is CCn1nc(C)c(Br)c1CC(CNC)c1ccccc1F.
What is the InChIKey of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine?
The InChIKey is BTGCPGVUHFWKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-21-15(16(17)11(2)20-21)9-12(10-19-3)13-7-5-6-8-14(13)18/h5-8,12,19H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine?
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 3.66, 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-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 79434400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).