2-[di(pyrazol-1-yl)methyl]phenol

C13H12N4O — CID 12057126

IUPAC2-[di(pyrazol-1-yl)methyl]phenol
SMILESOc1ccccc1C(n1cccn1)n1cccn1
InChIInChI=1S/C13H12N4O/c18-12-6-2-1-5-11(12)13(16-9-3-7-14-16)17-10-4-8-15-17/h1-10,13,18H
InChIKeyDGEIRSSNMDOGOM-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.88
Rot. Bonds3

About 2-[di(pyrazol-1-yl)methyl]phenol

2-[di(pyrazol-1-yl)methyl]phenol (PubChem CID 12057126) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[di(pyrazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[di(pyrazol-1-yl)methyl]phenol
PubChem CID12057126
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-[di(pyrazol-1-yl)methyl]phenol
SMILESOc1ccccc1C(n1cccn1)n1cccn1
InChIInChI=1S/C13H12N4O/c18-12-6-2-1-5-11(12)13(16-9-3-7-14-16)17-10-4-8-15-17/h1-10,13,18H
InChIKeyDGEIRSSNMDOGOM-UHFFFAOYSA-N
XLogP1.88
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[di(pyrazol-1-yl)methyl]phenol?
The IUPAC name of 2-[di(pyrazol-1-yl)methyl]phenol (CID 12057126) is 2-[di(pyrazol-1-yl)methyl]phenol.
What is the SMILES notation for 2-[di(pyrazol-1-yl)methyl]phenol?
The canonical SMILES for 2-[di(pyrazol-1-yl)methyl]phenol is Oc1ccccc1C(n1cccn1)n1cccn1.
What is the InChIKey of 2-[di(pyrazol-1-yl)methyl]phenol?
The InChIKey is DGEIRSSNMDOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c18-12-6-2-1-5-11(12)13(16-9-3-7-14-16)17-10-4-8-15-17/h1-10,13,18H.
What are the key properties of 2-[di(pyrazol-1-yl)methyl]phenol?
2-[di(pyrazol-1-yl)methyl]phenol has a molecular weight of 240.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(pyrazol-1-yl)methyl]phenol is sourced from PubChem (CID 12057126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).