2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline

C13H15ClFN3O — CID 104831258

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
SMILESCCc1nn(C)c(COc2c(N)cccc2F)c1Cl
InChIInChI=1S/C13H15ClFN3O/c1-3-10-12(14)11(18(2)17-10)7-19-13-8(15)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyXYXYIXRWQFWIAQ-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline (PubChem CID 104831258) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
PubChem CID104831258
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
SMILESCCc1nn(C)c(COc2c(N)cccc2F)c1Cl
InChIInChI=1S/C13H15ClFN3O/c1-3-10-12(14)11(18(2)17-10)7-19-13-8(15)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyXYXYIXRWQFWIAQ-UHFFFAOYSA-N
XLogP2.94
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
4-chloro-5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 115956601
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)ethyl]hydrazine
CID 105246689
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 114322970
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819
1-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952558
3-amino-2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzamide
CID 107873569
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-chloro-3-fluorophenyl)ethyl]hydrazine
CID 105316835
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-difluorophenyl)ethanone
CID 114980424
2-[(5-ethylthiophen-2-yl)methoxy]-3-fluoroaniline
CID 104831290
1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
CID 116541100
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline (CID 104831258) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline is CCc1nn(C)c(COc2c(N)cccc2F)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline?
The InChIKey is XYXYIXRWQFWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-3-10-12(14)11(18(2)17-10)7-19-13-8(15)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline has a molecular weight of 283.73 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline is sourced from PubChem (CID 104831258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).