2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline

C13H15BrClN3 — CID 81281056

IUPAC2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
SMILESCCn1nc(C)cc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H15BrClN3/c1-3-18-11(6-9(2)17-18)8-16-13-7-10(15)4-5-12(13)14/h4-7,16H,3,8H2,1-2H3
InChIKeyWTDZNEUGNWMOAS-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline

2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline (PubChem CID 81281056) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
PubChem CID81281056
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline
SMILESCCn1nc(C)cc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H15BrClN3/c1-3-18-11(6-9(2)17-18)8-16-13-7-10(15)4-5-12(13)14/h4-7,16H,3,8H2,1-2H3
InChIKeyWTDZNEUGNWMOAS-UHFFFAOYSA-N
XLogP4.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3-methylaniline
CID 114252018
4-chloro-N-[(1,3-diethylpyrazol-5-yl)methyl]-2-iodoaniline
CID 107634866
2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 81263251
2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81263969
2-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-6-methylbenzonitrile
CID 107804385
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
N-(2-bromo-4-chlorophenyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 81027249
3-[(2-ethyl-5-methylpyrazol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106190012
1-(4-bromo-3-chlorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002755
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
(1S)-1-(4-bromophenyl)-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
CID 81358937

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline (CID 81281056) is 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline is CCn1nc(C)cc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline?
The InChIKey is WTDZNEUGNWMOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-3-18-11(6-9(2)17-18)8-16-13-7-10(15)4-5-12(13)14/h4-7,16H,3,8H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline?
2-bromo-5-chloro-N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline has a molecular weight of 328.64 g/mol, XLogP of 4.24, 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-[(2-ethyl-5-methylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 81281056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).