N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine

C25H31BrFN5 — CID 167916445

IUPACN-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine
SMILESCCN1CCN(c2ccc(F)cc2C(C)NCc2cn(-c3cccc(Br)c3)nc2C)CC1
InChIInChI=1S/C25H31BrFN5/c1-4-30-10-12-31(13-11-30)25-9-8-22(27)15-24(25)19(3)28-16-20-17-32(29-18(20)2)23-7-5-6-21(26)14-23/h5-9,14-15,17,19,28H,4,10-13,16H2,1-3H3
InChIKeyYNBDARAMKXLECQ-UHFFFAOYSA-N
MW500.46 g/mol
LogP5.08
Rot. Bonds7

About N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine

N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine (PubChem CID 167916445) has the molecular formula C25H31BrFN5 and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine
PubChem CID167916445
Molecular FormulaC25H31BrFN5
Molecular Weight500.46 g/mol
Exact Mass499.17
IUPAC NameN-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine
SMILESCCN1CCN(c2ccc(F)cc2C(C)NCc2cn(-c3cccc(Br)c3)nc2C)CC1
InChIInChI=1S/C25H31BrFN5/c1-4-30-10-12-31(13-11-30)25-9-8-22(27)15-24(25)19(3)28-16-20-17-32(29-18(20)2)23-7-5-6-21(26)14-23/h5-9,14-15,17,19,28H,4,10-13,16H2,1-3H3
InChIKeyYNBDARAMKXLECQ-UHFFFAOYSA-N
XLogP5.08
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 119122933
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(4-methyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 126818032
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanamine
CID 75471695
1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)ethanamine
CID 126813623
(2R)-2-amino-N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]propanamide
CID 119902822
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[[(2S,5R)-5-methyloxolan-2-yl]methyl]ethanamine
CID 100909588
1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-N-(1H-indol-4-ylmethyl)ethanamine
CID 119122892
N-ethyl-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43283921
N-[1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethyl]oxolan-3-amine
CID 75427924
1-ethyl-4-[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-1,4-diazepane
CID 126749808
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112668618

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine?
The IUPAC name of N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine (CID 167916445) is N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine is CCN1CCN(c2ccc(F)cc2C(C)NCc2cn(-c3cccc(Br)c3)nc2C)CC1.
What is the InChIKey of N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine?
The InChIKey is YNBDARAMKXLECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN5/c1-4-30-10-12-31(13-11-30)25-9-8-22(27)15-24(25)19(3)28-16-20-17-32(29-18(20)2)23-7-5-6-21(26)14-23/h5-9,14-15,17,19,28H,4,10-13,16H2,1-3H3.
What are the key properties of N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine?
N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine has a molecular weight of 500.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)-3-methylpyrazol-4-yl]methyl]-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]ethanamine is sourced from PubChem (CID 167916445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).