5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C13H14N4O — CID 63758899

IUPAC5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(C)nn2C)c(N)c1
InChIInChI=1S/C13H14N4O/c1-8-4-5-12(11(15)6-8)18-13-10(7-14)9(2)16-17(13)3/h4-6H,15H2,1-3H3
InChIKeyYFIIKBRMEDSOOX-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.28
Rot. Bonds2

About 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63758899) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63758899
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Oc2c(C#N)c(C)nn2C)c(N)c1
InChIInChI=1S/C13H14N4O/c1-8-4-5-12(11(15)6-8)18-13-10(7-14)9(2)16-17(13)3/h4-6H,15H2,1-3H3
InChIKeyYFIIKBRMEDSOOX-UHFFFAOYSA-N
XLogP2.28
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55241332
5-(4-amino-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758546
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 65216690
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 107717831
2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
CID 63758742
1,3-dimethyl-5-(3-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63751156
3-(4-cyano-1,3-dimethylpyrazol-5-yl)oxypyridine-2-carboxylic acid
CID 63758399
1,3-dimethyl-5-[2-(methylaminomethyl)phenoxy]pyrazole-4-carbonitrile
CID 106485435
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 63758899) is 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1ccc(Oc2c(C#N)c(C)nn2C)c(N)c1.
What is the InChIKey of 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is YFIIKBRMEDSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8-4-5-12(11(15)6-8)18-13-10(7-14)9(2)16-17(13)3/h4-6H,15H2,1-3H3.
What are the key properties of 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63758899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).