3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline

C11H12ClN3O — CID 19626971

IUPAC3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
SMILESCn1cc(COc2ccc(N)cc2Cl)cn1
InChIInChI=1S/C11H12ClN3O/c1-15-6-8(5-14-15)7-16-11-3-2-9(13)4-10(11)12/h2-6H,7,13H2,1H3
InChIKeyXGMZYYBSOWEPOE-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.23
Rot. Bonds3

About 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline

3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline (PubChem CID 19626971) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline.

Molecular Properties

Compound Name3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
PubChem CID19626971
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
SMILESCn1cc(COc2ccc(N)cc2Cl)cn1
InChIInChI=1S/C11H12ClN3O/c1-15-6-8(5-14-15)7-16-11-3-2-9(13)4-10(11)12/h2-6H,7,13H2,1H3
InChIKeyXGMZYYBSOWEPOE-UHFFFAOYSA-N
XLogP2.23
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.23
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

4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-1-methylpyrazole
CID 62126934
5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
CID 55040844
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78932663
3-chloro-4-[(1-methylimidazol-2-yl)methoxy]aniline
CID 11459043
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040843
1-[5-methyl-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 60890187

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The IUPAC name of 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline (CID 19626971) is 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline.
What is the SMILES notation for 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The canonical SMILES for 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline is Cn1cc(COc2ccc(N)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
The InChIKey is XGMZYYBSOWEPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-15-6-8(5-14-15)7-16-11-3-2-9(13)4-10(11)12/h2-6H,7,13H2,1H3.
What are the key properties of 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline?
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline has a molecular weight of 237.69 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline is sourced from PubChem (CID 19626971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).