2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline

C13H14Br2ClN3 — CID 103478941

IUPAC2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
SMILESCCc1nn(C)c(CNc2cccc(Cl)c2Br)c1Br
InChIInChI=1S/C13H14Br2ClN3/c1-3-9-13(15)11(19(2)18-9)7-17-10-6-4-5-8(16)12(10)14/h4-6,17H,3,7H2,1-2H3
InChIKeyRZQUXFRVYAOXCX-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.77
Rot. Bonds4

About 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline

2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline (PubChem CID 103478941) has the molecular formula C13H14Br2ClN3 and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
PubChem CID103478941
Molecular FormulaC13H14Br2ClN3
Molecular Weight407.54 g/mol
Exact Mass404.92
IUPAC Name2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline
SMILESCCc1nn(C)c(CNc2cccc(Cl)c2Br)c1Br
InChIInChI=1S/C13H14Br2ClN3/c1-3-9-13(15)11(19(2)18-9)7-17-10-6-4-5-8(16)12(10)14/h4-6,17H,3,7H2,1-2H3
InChIKeyRZQUXFRVYAOXCX-UHFFFAOYSA-N
XLogP4.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline
CID 107621471
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-chloro-2-phenylpropan-2-amine
CID 105059423
2-bromo-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-chloroaniline
CID 103478063
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanamine
CID 104994662
2-[[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylamino]methyl]phenol
CID 114331951
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanol
CID 107103386
1-N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759618
[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)ethyl]hydrazine
CID 105314861
2-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methylaniline
CID 82757818
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 115955859

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline (CID 103478941) is 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline is CCc1nn(C)c(CNc2cccc(Cl)c2Br)c1Br.
What is the InChIKey of 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline?
The InChIKey is RZQUXFRVYAOXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClN3/c1-3-9-13(15)11(19(2)18-9)7-17-10-6-4-5-8(16)12(10)14/h4-6,17H,3,7H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline?
2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline has a molecular weight of 407.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 103478941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).