2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol

C17H20N4O — CID 12057130

IUPAC2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol
SMILESCc1cc(C)n(C(c2ccccc2O)n2nc(C)cc2C)n1
InChIInChI=1S/C17H20N4O/c1-11-9-13(3)20(18-11)17(15-7-5-6-8-16(15)22)21-14(4)10-12(2)19-21/h5-10,17,22H,1-4H3
InChIKeyVHJKKVYLRQSOJX-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.11
Rot. Bonds3

About 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol

2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol (PubChem CID 12057130) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol
PubChem CID12057130
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol
SMILESCc1cc(C)n(C(c2ccccc2O)n2nc(C)cc2C)n1
InChIInChI=1S/C17H20N4O/c1-11-9-13(3)20(18-11)17(15-7-5-6-8-16(15)22)21-14(4)10-12(2)19-21/h5-10,17,22H,1-4H3
InChIKeyVHJKKVYLRQSOJX-UHFFFAOYSA-N
XLogP3.11
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.11
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-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol?
The IUPAC name of 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol (CID 12057130) is 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol.
What is the SMILES notation for 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol?
The canonical SMILES for 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol is Cc1cc(C)n(C(c2ccccc2O)n2nc(C)cc2C)n1.
What is the InChIKey of 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol?
The InChIKey is VHJKKVYLRQSOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-9-13(3)20(18-11)17(15-7-5-6-8-16(15)22)21-14(4)10-12(2)19-21/h5-10,17,22H,1-4H3.
What are the key properties of 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol?
2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol has a molecular weight of 296.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenol is sourced from PubChem (CID 12057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).