2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline

C15H16Br3N3 — CID 64800838

IUPAC2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
SMILESBrc1cc(Br)c(NCc2ccn(C3CCCC3)n2)c(Br)c1
InChIInChI=1S/C15H16Br3N3/c16-10-7-13(17)15(14(18)8-10)19-9-11-5-6-21(20-11)12-3-1-2-4-12/h5-8,12,19H,1-4,9H2
InChIKeyXVJGNPOJLBCOSU-UHFFFAOYSA-N
MW478.03 g/mol
LogP5.90
Rot. Bonds4

About 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline

2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline (PubChem CID 64800838) has the molecular formula C15H16Br3N3 and a molecular weight of 478.03 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
PubChem CID64800838
Molecular FormulaC15H16Br3N3
Molecular Weight478.03 g/mol
Exact Mass474.89
IUPAC Name2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
SMILESBrc1cc(Br)c(NCc2ccn(C3CCCC3)n2)c(Br)c1
InChIInChI=1S/C15H16Br3N3/c16-10-7-13(17)15(14(18)8-10)19-9-11-5-6-21(20-11)12-3-1-2-4-12/h5-8,12,19H,1-4,9H2
InChIKeyXVJGNPOJLBCOSU-UHFFFAOYSA-N
XLogP5.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 81280452
4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 65438089
5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
CID 107592054
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
CID 64800257
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylbutan-2-amine
CID 64801383
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 103773135
N-[(1-cyclopentylpyrazol-3-yl)methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 133386213
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358924
1-(4-bromophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanol
CID 64784263
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-ethoxyaniline
CID 19626044

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline (CID 64800838) is 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline is Brc1cc(Br)c(NCc2ccn(C3CCCC3)n2)c(Br)c1.
What is the InChIKey of 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The InChIKey is XVJGNPOJLBCOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br3N3/c16-10-7-13(17)15(14(18)8-10)19-9-11-5-6-21(20-11)12-3-1-2-4-12/h5-8,12,19H,1-4,9H2.
What are the key properties of 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline has a molecular weight of 478.03 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64800838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).