3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

C15H16N2O — CID 54969801

IUPAC3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C)n(Cc2cccc(C#CCO)c2)n1
InChIInChI=1S/C15H16N2O/c1-12-9-13(2)17(16-12)11-15-6-3-5-14(10-15)7-4-8-18/h3,5-6,9-10,18H,8,11H2,1-2H3
InChIKeyQOZIUMVGMKFGKO-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.89
Rot. Bonds2

About 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54969801) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID54969801
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C)n(Cc2cccc(C#CCO)c2)n1
InChIInChI=1S/C15H16N2O/c1-12-9-13(2)17(16-12)11-15-6-3-5-14(10-15)7-4-8-18/h3,5-6,9-10,18H,8,11H2,1-2H3
InChIKeyQOZIUMVGMKFGKO-UHFFFAOYSA-N
XLogP1.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 54969801) is 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is Cc1cc(C)n(Cc2cccc(C#CCO)c2)n1.
What is the InChIKey of 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is QOZIUMVGMKFGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-12-9-13(2)17(16-12)11-15-6-3-5-14(10-15)7-4-8-18/h3,5-6,9-10,18H,8,11H2,1-2H3.
What are the key properties of 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 240.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54969801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).