4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline

C13H14BrCl2N3O — CID 107787532

IUPAC4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2ccc(Br)c(Cl)c2Cl)c(C)nn1C
InChIInChI=1S/C13H14BrCl2N3O/c1-7-8(13(20-3)19(2)18-7)6-17-10-5-4-9(14)11(15)12(10)16/h4-5,17H,6H2,1-3H3
InChIKeyYUTHUDUAGYKGGN-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.42
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 107787532) has the molecular formula C13H14BrCl2N3O and a molecular weight of 379.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID107787532
Molecular FormulaC13H14BrCl2N3O
Molecular Weight379.09 g/mol
Exact Mass376.97
IUPAC Name4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2ccc(Br)c(Cl)c2Cl)c(C)nn1C
InChIInChI=1S/C13H14BrCl2N3O/c1-7-8(13(20-3)19(2)18-7)6-17-10-5-4-9(14)11(15)12(10)16/h4-5,17H,6H2,1-3H3
InChIKeyYUTHUDUAGYKGGN-UHFFFAOYSA-N
XLogP4.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599966
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
6-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 86791062
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 107797338
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 113429964
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]isoquinolin-5-amine
CID 115742879
2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
CID 115608408
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (CID 107787532) is 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is COc1c(CNc2ccc(Br)c(Cl)c2Cl)c(C)nn1C.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is YUTHUDUAGYKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2N3O/c1-7-8(13(20-3)19(2)18-7)6-17-10-5-4-9(14)11(15)12(10)16/h4-5,17H,6H2,1-3H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 379.09 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107787532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).