2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol

C20H18N2O — CID 23267794

IUPAC2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol
SMILESCc1c(C#Cc2ccccc2)cnn1CC(O)c1ccccc1
InChIInChI=1S/C20H18N2O/c1-16-19(13-12-17-8-4-2-5-9-17)14-21-22(16)15-20(23)18-10-6-3-7-11-18/h2-11,14,20,23H,15H2,1H3
InChIKeyVDECNQIFHKNWFZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.32
Rot. Bonds3

About 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol

2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol (PubChem CID 23267794) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol
PubChem CID23267794
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol
SMILESCc1c(C#Cc2ccccc2)cnn1CC(O)c1ccccc1
InChIInChI=1S/C20H18N2O/c1-16-19(13-12-17-8-4-2-5-9-17)14-21-22(16)15-20(23)18-10-6-3-7-11-18/h2-11,14,20,23H,15H2,1H3
InChIKeyVDECNQIFHKNWFZ-UHFFFAOYSA-N
XLogP3.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-propan-2-ylpyrazol-1-yl)-1-phenylethanol
CID 109412003
2-(4-chloro-5-methylpyrazol-1-yl)-1-(4-chlorophenyl)ethanol
CID 109411991
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
2-(4-chloro-5-methylpyrazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 109411972
2-(2-hydroxy-2-phenylethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396351
(1R)-1-phenyl-2-pyrazol-1-ylethanol
CID 712326
N-ethyl-1-[(2R)-2-hydroxy-2-phenylethyl]-N,3,5-trimethylpyrazole-4-sulfonamide
CID 97243222
4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 120518942
ethyl 4-hydroxy-1-(2-hydroxy-2-phenylethyl)-6-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135454820
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(2-methoxyphenyl)carbamoylamino]pyrazole-4-carboxylate
CID 16749454
2-amino-1-phenylethanol;ethane
CID 91425169

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol?
The IUPAC name of 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol (CID 23267794) is 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol is Cc1c(C#Cc2ccccc2)cnn1CC(O)c1ccccc1.
What is the InChIKey of 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol?
The InChIKey is VDECNQIFHKNWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-16-19(13-12-17-8-4-2-5-9-17)14-21-22(16)15-20(23)18-10-6-3-7-11-18/h2-11,14,20,23H,15H2,1H3.
What are the key properties of 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol?
2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol has a molecular weight of 302.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(2-phenylethynyl)pyrazol-1-yl]-1-phenylethanol is sourced from PubChem (CID 23267794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).