2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline

C16H19Br2N3 — CID 64801058

IUPAC2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
SMILESBrc1ccc(NCc2ccn(C3CCCCC3)n2)c(Br)c1
InChIInChI=1S/C16H19Br2N3/c17-12-6-7-16(15(18)10-12)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2
InChIKeyXSXWEJRWTRLTRO-UHFFFAOYSA-N
MW413.16 g/mol
LogP5.53
Rot. Bonds4

About 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline

2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline (PubChem CID 64801058) has the molecular formula C16H19Br2N3 and a molecular weight of 413.16 g/mol. Its IUPAC name is 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
PubChem CID64801058
Molecular FormulaC16H19Br2N3
Molecular Weight413.16 g/mol
Exact Mass410.99
IUPAC Name2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
SMILESBrc1ccc(NCc2ccn(C3CCCCC3)n2)c(Br)c1
InChIInChI=1S/C16H19Br2N3/c17-12-6-7-16(15(18)10-12)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2
InChIKeyXSXWEJRWTRLTRO-UHFFFAOYSA-N
XLogP5.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.16
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 81280452
5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
CID 107592054
4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 65438089
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 133386107
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
3-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylaniline
CID 64801006
5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methoxyaniline
CID 64800434
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
CID 64800257
1-cyclohexyl-3-ethylpyrazole
CID 66014335
N-[(1-cyclohexylpyrazol-3-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359218
1-(1-cyclohexylpyrazol-3-yl)-N-ethoxymethanamine
CID 64975019

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline (CID 64801058) is 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline is Brc1ccc(NCc2ccn(C3CCCCC3)n2)c(Br)c1.
What is the InChIKey of 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline?
The InChIKey is XSXWEJRWTRLTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2N3/c17-12-6-7-16(15(18)10-12)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2.
What are the key properties of 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline?
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline has a molecular weight of 413.16 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64801058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).