2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline

C15H17BrClN3 — CID 81280452

IUPAC2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H17BrClN3/c16-14-6-5-11(17)9-15(14)18-10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13,18H,1-4,10H2
InChIKeyUTFNNRLUHUMZGL-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.03
Rot. Bonds4

About 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline

2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline (PubChem CID 81280452) has the molecular formula C15H17BrClN3 and a molecular weight of 354.68 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
PubChem CID81280452
Molecular FormulaC15H17BrClN3
Molecular Weight354.68 g/mol
Exact Mass353.03
IUPAC Name2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2ccn(C3CCCC3)n2)c1
InChIInChI=1S/C15H17BrClN3/c16-14-6-5-11(17)9-15(14)18-10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13,18H,1-4,10H2
InChIKeyUTFNNRLUHUMZGL-UHFFFAOYSA-N
XLogP5.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methoxyaniline
CID 64800434
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
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
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
3-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylaniline
CID 64801006
1-(2-bromo-4-chlorophenyl)-2-(1-cyclopentylpyrazol-3-yl)ethanone
CID 107996435
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 64801065
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 167855564
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
CID 64800257
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 133386107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline (CID 81280452) is 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline is Clc1ccc(Br)c(NCc2ccn(C3CCCC3)n2)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
The InChIKey is UTFNNRLUHUMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3/c16-14-6-5-11(17)9-15(14)18-10-12-7-8-20(19-12)13-3-1-2-4-13/h5-9,13,18H,1-4,10H2.
What are the key properties of 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline?
2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline has a molecular weight of 354.68 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 81280452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).