1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine

C13H17N3O — CID 63316031

IUPAC1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine
SMILESCc1ccc(OCCn2ccc(N)n2)cc1C
InChIInChI=1S/C13H17N3O/c1-10-3-4-12(9-11(10)2)17-8-7-16-6-5-13(14)15-16/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyWMGUXTXQXRYUPI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine

1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine (PubChem CID 63316031) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine
PubChem CID63316031
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine
SMILESCc1ccc(OCCn2ccc(N)n2)cc1C
InChIInChI=1S/C13H17N3O/c1-10-3-4-12(9-11(10)2)17-8-7-16-6-5-13(14)15-16/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyWMGUXTXQXRYUPI-UHFFFAOYSA-N
XLogP2.16
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine (CID 63316031) is 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine is Cc1ccc(OCCn2ccc(N)n2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine?
The InChIKey is WMGUXTXQXRYUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-4-12(9-11(10)2)17-8-7-16-6-5-13(14)15-16/h3-6,9H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine?
1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethyl]pyrazol-3-amine is sourced from PubChem (CID 63316031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).