4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline

C13H13BrCl3N3 — CID 107789023

IUPAC4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
SMILESCCn1nc(C)c(Cl)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H13BrCl3N3/c1-3-20-10(11(15)7(2)19-20)6-18-9-5-4-8(14)12(16)13(9)17/h4-5,18H,3,6H2,1-2H3
InChIKeyMBQMTDLYLBKCMR-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.55
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline (PubChem CID 107789023) has the molecular formula C13H13BrCl3N3 and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
PubChem CID107789023
Molecular FormulaC13H13BrCl3N3
Molecular Weight397.53 g/mol
Exact Mass394.94
IUPAC Name4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
SMILESCCn1nc(C)c(Cl)c1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H13BrCl3N3/c1-3-20-10(11(15)7(2)19-20)6-18-9-5-4-8(14)12(16)13(9)17/h4-5,18H,3,6H2,1-2H3
InChIKeyMBQMTDLYLBKCMR-UHFFFAOYSA-N
XLogP5.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
CID 107528314
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 107787532
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 113429964
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 107787931
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dibromophenyl)ethyl]hydrazine
CID 105316977

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline (CID 107789023) is 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline is CCn1nc(C)c(Cl)c1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The InChIKey is MBQMTDLYLBKCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl3N3/c1-3-20-10(11(15)7(2)19-20)6-18-9-5-4-8(14)12(16)13(9)17/h4-5,18H,3,6H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline has a molecular weight of 397.53 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline is sourced from PubChem (CID 107789023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).