2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline

C20H22ClN3O — CID 122626576

IUPAC2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1cccc(C)c1N
InChIInChI=1S/C20H22ClN3O/c1-12-6-5-7-16(18(12)22)11-25-17-9-8-15(10-13(17)2)19-14(3)20(21)24(4)23-19/h5-10H,11,22H2,1-4H3
InChIKeyWFIZOZJMHVDYCT-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.83
Rot. Bonds4

About 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline

2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline (PubChem CID 122626576) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline.

Molecular Properties

Compound Name2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline
PubChem CID122626576
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline
SMILESCc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1cccc(C)c1N
InChIInChI=1S/C20H22ClN3O/c1-12-6-5-7-16(18(12)22)11-25-17-9-8-15(10-13(17)2)19-14(3)20(21)24(4)23-19/h5-10H,11,22H2,1-4H3
InChIKeyWFIZOZJMHVDYCT-UHFFFAOYSA-N
XLogP4.83
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline?
The IUPAC name of 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline (CID 122626576) is 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline.
What is the SMILES notation for 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline?
The canonical SMILES for 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline is Cc1cc(-c2nn(C)c(Cl)c2C)ccc1OCc1cccc(C)c1N.
What is the InChIKey of 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline?
The InChIKey is WFIZOZJMHVDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-12-6-5-7-16(18(12)22)11-25-17-9-8-15(10-13(17)2)19-14(3)20(21)24(4)23-19/h5-10H,11,22H2,1-4H3.
What are the key properties of 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline?
2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline has a molecular weight of 355.87 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline is sourced from PubChem (CID 122626576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).