2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline

C13H14Br3N3O — CID 103412974

IUPAC2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2c(Br)c(C)nn2C)c(Br)cc1Br
InChIInChI=1S/C13H14Br3N3O/c1-7-13(16)11(19(2)18-7)6-17-10-5-12(20-3)9(15)4-8(10)14/h4-5,17H,6H2,1-3H3
InChIKeyKPNFHVNDWFWFHK-UHFFFAOYSA-N
MW467.99 g/mol
LogP4.64
Rot. Bonds4

About 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline

2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline (PubChem CID 103412974) has the molecular formula C13H14Br3N3O and a molecular weight of 467.99 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
PubChem CID103412974
Molecular FormulaC13H14Br3N3O
Molecular Weight467.99 g/mol
Exact Mass464.87
IUPAC Name2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2c(Br)c(C)nn2C)c(Br)cc1Br
InChIInChI=1S/C13H14Br3N3O/c1-7-13(16)11(19(2)18-7)6-17-10-5-12(20-3)9(15)4-8(10)14/h4-5,17H,6H2,1-3H3
InChIKeyKPNFHVNDWFWFHK-UHFFFAOYSA-N
XLogP4.64
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylaniline
CID 107329643
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
CID 103412784
2,4-dibromo-5-methoxy-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
CID 103413115
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-bromo-4-methoxyphenyl)ethyl]hydrazine
CID 105317885
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
CID 103292258
4-amino-N-(2,4-dibromo-5-methoxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 103410503
2,4-dibromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-5-methoxyaniline
CID 103412256
2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
6-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]naphthalen-2-amine
CID 81266787
4-bromo-5-[(2-bromo-6-methoxyphenoxy)methyl]-1,3-dimethylpyrazole
CID 83140822

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline (CID 103412974) is 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline is COc1cc(NCc2c(Br)c(C)nn2C)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline?
The InChIKey is KPNFHVNDWFWFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3O/c1-7-13(16)11(19(2)18-7)6-17-10-5-12(20-3)9(15)4-8(10)14/h4-5,17H,6H2,1-3H3.
What are the key properties of 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline?
2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline has a molecular weight of 467.99 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 103412974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).