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

C12H13BrClN3 — CID 103001743

IUPAC2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCn1nccc1CCNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClN3/c1-17-10(5-7-16-17)4-6-15-12-8-9(14)2-3-11(12)13/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyZJPVQKZNIOXXBF-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.49
Rot. Bonds4

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

2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 103001743) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID103001743
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCn1nccc1CCNc1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClN3/c1-17-10(5-7-16-17)4-6-15-12-8-9(14)2-3-11(12)13/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyZJPVQKZNIOXXBF-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000865
2-bromo-5-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103001561
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
4-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-(trifluoromethyl)aniline
CID 103000614
5-chloro-2-methyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663113
3-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridin-4-amine
CID 104695941
2,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000748
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
3-chloro-5-fluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107365450
3,5-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000710
2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridin-4-amine
CID 104695901
4-chloro-2-N-[(2-methylpyrazol-3-yl)methyl]benzene-1,2-diamine
CID 115468972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline (CID 103001743) is 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline is Cn1nccc1CCNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is ZJPVQKZNIOXXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-17-10(5-7-16-17)4-6-15-12-8-9(14)2-3-11(12)13/h2-3,5,7-8,15H,4,6H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline?
2-bromo-5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 314.61 g/mol, XLogP of 3.49, 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-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 103001743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).