5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile

C13H14N4O — CID 106485851

IUPAC5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(CN)c2)c1C#N
InChIInChI=1S/C13H14N4O/c1-9-12(8-15)13(17(2)16-9)18-11-5-3-4-10(6-11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyMSBLHJYYMMICHF-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.85
Rot. Bonds3

About 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile

5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 106485851) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID106485851
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc(CN)c2)c1C#N
InChIInChI=1S/C13H14N4O/c1-9-12(8-15)13(17(2)16-9)18-11-5-3-4-10(6-11)7-14/h3-6H,7,14H2,1-2H3
InChIKeyMSBLHJYYMMICHF-UHFFFAOYSA-N
XLogP1.85
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243676
1,3-dimethyl-5-(3-propan-2-ylphenoxy)pyrazole-4-carbonitrile
CID 63750659
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 65203356
4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
CID 107677424
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 107717831
[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966246
5-(2-amino-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758899
4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole
CID 107086346
1,3-dimethyl-5-[3-(methylaminomethyl)phenoxy]pyrazole-4-carboxamide
CID 106486383
5-(4-amino-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55241332
5-(4-amino-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758546

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile (CID 106485851) is 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Oc2cccc(CN)c2)c1C#N.
What is the InChIKey of 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is MSBLHJYYMMICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-12(8-15)13(17(2)16-9)18-11-5-3-4-10(6-11)7-14/h3-6H,7,14H2,1-2H3.
What are the key properties of 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile?
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 106485851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).