1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

C13H25N3O — CID 103034941

IUPAC1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C13H25N3O/c1-10-12(9-14-5)11(2)16(15-10)8-7-13(3,4)17-6/h14H,7-9H2,1-6H3
InChIKeyYAGFQSCZKHUTIO-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.03
Rot. Bonds6

About 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 103034941) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID103034941
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(CCC(C)(C)OC)c1C
InChIInChI=1S/C13H25N3O/c1-10-12(9-14-5)11(2)16(15-10)8-7-13(3,4)17-6/h14H,7-9H2,1-6H3
InChIKeyYAGFQSCZKHUTIO-UHFFFAOYSA-N
XLogP2.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 103034941) is 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is CNCc1c(C)nn(CCC(C)(C)OC)c1C.
What is the InChIKey of 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is YAGFQSCZKHUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-10-12(9-14-5)11(2)16(15-10)8-7-13(3,4)17-6/h14H,7-9H2,1-6H3.
What are the key properties of 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 239.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 103034941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).