2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol

C13H17N3O — CID 60808829

IUPAC2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol
SMILESCCC(Nc1ccn(C)n1)c1ccccc1O
InChIInChI=1S/C13H17N3O/c1-3-11(10-6-4-5-7-12(10)17)14-13-8-9-16(2)15-13/h4-9,11,17H,3H2,1-2H3,(H,14,15)
InChIKeyZOJBGTFVONIQAV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds4

About 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol

2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol (PubChem CID 60808829) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol
PubChem CID60808829
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol
SMILESCCC(Nc1ccn(C)n1)c1ccccc1O
InChIInChI=1S/C13H17N3O/c1-3-11(10-6-4-5-7-12(10)17)14-13-8-9-16(2)15-13/h4-9,11,17H,3H2,1-2H3,(H,14,15)
InChIKeyZOJBGTFVONIQAV-UHFFFAOYSA-N
XLogP2.69
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
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-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol?
The IUPAC name of 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol (CID 60808829) is 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol.
What is the SMILES notation for 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol?
The canonical SMILES for 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol is CCC(Nc1ccn(C)n1)c1ccccc1O.
What is the InChIKey of 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol?
The InChIKey is ZOJBGTFVONIQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-11(10-6-4-5-7-12(10)17)14-13-8-9-16(2)15-13/h4-9,11,17H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol?
2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylpyrazol-3-yl)amino]propyl]phenol is sourced from PubChem (CID 60808829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).