4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline

C13H15Cl2N3O — CID 107268146

IUPAC4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2c(C)nn(C)c2Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-8-10(13(15)18(2)17-8)7-16-9-4-5-11(14)12(6-9)19-3/h4-6,16H,7H2,1-3H3
InChIKeyUVRVZBGHJBLEDL-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.66
Rot. Bonds4

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

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline (PubChem CID 107268146) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
PubChem CID107268146
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2c(C)nn(C)c2Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3O/c1-8-10(13(15)18(2)17-8)7-16-9-4-5-11(14)12(6-9)19-3/h4-6,16H,7H2,1-3H3
InChIKeyUVRVZBGHJBLEDL-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-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 113359155
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
CID 115584977
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-chloro-3-methoxyaniline
CID 107621471
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline (CID 107268146) is 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline is COc1cc(NCc2c(C)nn(C)c2Cl)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline?
The InChIKey is UVRVZBGHJBLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-8-10(13(15)18(2)17-8)7-16-9-4-5-11(14)12(6-9)19-3/h4-6,16H,7H2,1-3H3.
What are the key properties of 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline?
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline 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 4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 107268146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).