2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol

C17H25N3O2 — CID 50957553

IUPAC2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c1O
InChIInChI=1S/C17H25N3O2/c1-17(2,3)15-9-13(18-19-15)11-20(4)10-12-7-6-8-14(22-5)16(12)21/h6-9,21H,10-11H2,1-5H3,(H,18,19)
InChIKeyIWUVXHJRZXJMSX-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.05
Rot. Bonds5

About 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol

2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol (PubChem CID 50957553) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol
PubChem CID50957553
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c1O
InChIInChI=1S/C17H25N3O2/c1-17(2,3)15-9-13(18-19-15)11-20(4)10-12-7-6-8-14(22-5)16(12)21/h6-9,21H,10-11H2,1-5H3,(H,18,19)
InChIKeyIWUVXHJRZXJMSX-UHFFFAOYSA-N
XLogP3.05
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol (CID 50957553) is 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol is COc1cccc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c1O.
What is the InChIKey of 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol?
The InChIKey is IWUVXHJRZXJMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)15-9-13(18-19-15)11-20(4)10-12-7-6-8-14(22-5)16(12)21/h6-9,21H,10-11H2,1-5H3,(H,18,19).
What are the key properties of 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol?
2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol has a molecular weight of 303.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 50957553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).