5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine

C13H17N3O — CID 82082176

IUPAC5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine
SMILESCc1cc(C)c(OCc2cc(N)n[nH]2)c(C)c1
InChIInChI=1S/C13H17N3O/c1-8-4-9(2)13(10(3)5-8)17-7-11-6-12(14)16-15-11/h4-6H,7H2,1-3H3,(H3,14,15,16)
InChIKeyKOGSZVZUHTZJMB-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.50
Rot. Bonds3

About 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine

5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine (PubChem CID 82082176) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine
PubChem CID82082176
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine
SMILESCc1cc(C)c(OCc2cc(N)n[nH]2)c(C)c1
InChIInChI=1S/C13H17N3O/c1-8-4-9(2)13(10(3)5-8)17-7-11-6-12(14)16-15-11/h4-6H,7H2,1-3H3,(H3,14,15,16)
InChIKeyKOGSZVZUHTZJMB-UHFFFAOYSA-N
XLogP2.50
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine (CID 82082176) is 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine is Cc1cc(C)c(OCc2cc(N)n[nH]2)c(C)c1.
What is the InChIKey of 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine?
The InChIKey is KOGSZVZUHTZJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-4-9(2)13(10(3)5-8)17-7-11-6-12(14)16-15-11/h4-6H,7H2,1-3H3,(H3,14,15,16).
What are the key properties of 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine?
5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4,6-trimethylphenoxy)methyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 82082176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).