2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C12H12Br2ClN3 — CID 114209108

IUPAC2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2c(Br)cc(Cl)cc2Br)cn1
InChIInChI=1S/C12H12Br2ClN3/c1-18-7-8(6-17-18)2-3-16-12-10(13)4-9(15)5-11(12)14/h4-7,16H,2-3H2,1H3
InChIKeyPHYUMPIUTGZCSW-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.25
Rot. Bonds4

About 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 114209108) has the molecular formula C12H12Br2ClN3 and a molecular weight of 393.51 g/mol. Its IUPAC name is 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID114209108
Molecular FormulaC12H12Br2ClN3
Molecular Weight393.51 g/mol
Exact Mass390.91
IUPAC Name2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2c(Br)cc(Cl)cc2Br)cn1
InChIInChI=1S/C12H12Br2ClN3/c1-18-7-8(6-17-18)2-3-16-12-10(13)4-9(15)5-11(12)14/h4-7,16H,2-3H2,1H3
InChIKeyPHYUMPIUTGZCSW-UHFFFAOYSA-N
XLogP4.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-4-chloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114208957
3-bromo-5-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 114836017
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
3,5-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80688948
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
6-N-ethyl-4-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80853557
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
7-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]quinolin-4-amine
CID 78955180
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 114209108) is 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is Cn1cc(CCNc2c(Br)cc(Cl)cc2Br)cn1.
What is the InChIKey of 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is PHYUMPIUTGZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClN3/c1-18-7-8(6-17-18)2-3-16-12-10(13)4-9(15)5-11(12)14/h4-7,16H,2-3H2,1H3.
What are the key properties of 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 393.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 114209108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).