1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine

C17H25N3O — CID 107666719

IUPAC1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCCC(C)c1ccc(Oc2c(CNC)c(C)nn2C)cc1
InChIInChI=1S/C17H25N3O/c1-6-12(2)14-7-9-15(10-8-14)21-17-16(11-18-4)13(3)19-20(17)5/h7-10,12,18H,6,11H2,1-5H3
InChIKeyJJGCYWSNNHVYGL-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.75
Rot. Bonds6

About 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine

1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 107666719) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID107666719
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCCC(C)c1ccc(Oc2c(CNC)c(C)nn2C)cc1
InChIInChI=1S/C17H25N3O/c1-6-12(2)14-7-9-15(10-8-14)21-17-16(11-18-4)13(3)19-20(17)5/h7-10,12,18H,6,11H2,1-5H3
InChIKeyJJGCYWSNNHVYGL-UHFFFAOYSA-N
XLogP3.75
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 107666719) is 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine is CCC(C)c1ccc(Oc2c(CNC)c(C)nn2C)cc1.
What is the InChIKey of 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is JJGCYWSNNHVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-6-12(2)14-7-9-15(10-8-14)21-17-16(11-18-4)13(3)19-20(17)5/h7-10,12,18H,6,11H2,1-5H3.
What are the key properties of 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 287.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 107666719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).