N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine

C16H21BrFN3 — CID 102803108

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1cn(C)nc1C
InChIInChI=1S/C16H21BrFN3/c1-4-7-19-16(13-10-21(3)20-11(13)2)9-12-5-6-15(18)14(17)8-12/h5-6,8,10,16,19H,4,7,9H2,1-3H3
InChIKeyZBLFIRRJXSIHOS-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine

N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 102803108) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID102803108
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)c1cn(C)nc1C
InChIInChI=1S/C16H21BrFN3/c1-4-7-19-16(13-10-21(3)20-11(13)2)9-12-5-6-15(18)14(17)8-12/h5-6,8,10,16,19H,4,7,9H2,1-3H3
InChIKeyZBLFIRRJXSIHOS-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-dimethylpyrazol-4-yl)-2-(4-ethylphenyl)ethyl]propan-1-amine
CID 102803059
N-[2-(2,5-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803077
N-[2-(3-bromo-4-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105111304
N-[2-(2,6-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102804658
N-[2-(2,3-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 102803334
N-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
CID 104776437
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
1-(1,3-dimethylpyrazol-4-yl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 102803029
N-[2-(3-bromo-4-fluorophenyl)-1-(thiadiazol-5-yl)ethyl]propan-1-amine
CID 105111613
N-[2-(3-bromo-4-fluorophenyl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 104805826
2-(3,5-difluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 102804672

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine (CID 102803108) is N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Br)c1)c1cn(C)nc1C.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is ZBLFIRRJXSIHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-4-7-19-16(13-10-21(3)20-11(13)2)9-12-5-6-15(18)14(17)8-12/h5-6,8,10,16,19H,4,7,9H2,1-3H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102803108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).