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

C13H14N4O2 — CID 55241332

IUPAC5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOc1cc(N)ccc1Oc1c(C#N)c(C)nn1C
InChIInChI=1S/C13H14N4O2/c1-8-10(7-14)13(17(2)16-8)19-11-5-4-9(15)6-12(11)18-3/h4-6H,15H2,1-3H3
InChIKeyLDNSBFZQOXGFOR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.98
Rot. Bonds3

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

5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55241332) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55241332
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOc1cc(N)ccc1Oc1c(C#N)c(C)nn1C
InChIInChI=1S/C13H14N4O2/c1-8-10(7-14)13(17(2)16-8)19-11-5-4-9(15)6-12(11)18-3/h4-6H,15H2,1-3H3
InChIKeyLDNSBFZQOXGFOR-UHFFFAOYSA-N
XLogP1.98
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758546
5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758899
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
CID 63758742
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 65216690
methyl (2S)-2-[2,4-dichloro-5-(4-cyano-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638232
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 107717831
1,3-dimethyl-5-[2-(methylaminomethyl)phenoxy]pyrazole-4-carbonitrile
CID 106485435
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 106485851

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 55241332) is 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is COc1cc(N)ccc1Oc1c(C#N)c(C)nn1C.
What is the InChIKey of 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is LDNSBFZQOXGFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-10(7-14)13(17(2)16-8)19-11-5-4-9(15)6-12(11)18-3/h4-6H,15H2,1-3H3.
What are the key properties of 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55241332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).