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

C13H15Cl2N3O — CID 115909528

IUPAC3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2cc(Cl)cc(Cl)c2)c(C)nn1C
InChIInChI=1S/C13H15Cl2N3O/c1-8-12(13(19-3)18(2)17-8)7-16-11-5-9(14)4-10(15)6-11/h4-6,16H,7H2,1-3H3
InChIKeyKAGQJYODWPBCHX-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.66
Rot. Bonds4

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

3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 115909528) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID115909528
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCOc1c(CNc2cc(Cl)cc(Cl)c2)c(C)nn1C
InChIInChI=1S/C13H15Cl2N3O/c1-8-12(13(19-3)18(2)17-8)7-16-11-5-9(14)4-10(15)6-11/h4-6,16H,7H2,1-3H3
InChIKeyKAGQJYODWPBCHX-UHFFFAOYSA-N
XLogP3.66
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylaniline
CID 115777064
[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methanol
CID 115777892
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 86792690
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 115742828
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 107787532
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
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-methylsulfanylaniline
CID 115884163

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline (CID 115909528) is 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is COc1c(CNc2cc(Cl)cc(Cl)c2)c(C)nn1C.
What is the InChIKey of 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is KAGQJYODWPBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-8-12(13(19-3)18(2)17-8)7-16-11-5-9(14)4-10(15)6-11/h4-6,16H,7H2,1-3H3.
What are the key properties of 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline?
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 300.19 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 115909528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).