2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

C14H17N3O — CID 2925050

IUPAC2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1
InChIInChI=1S/C14H17N3O/c1-10-8-14(2,3)17(16-10)12(9-15)11-6-4-5-7-13(11)18/h4-7,12,18H,8H2,1-3H3
InChIKeyUYJAFPWGKKJXSX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.82
Rot. Bonds2

About 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile

2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 2925050) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID2925050
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1
InChIInChI=1S/C14H17N3O/c1-10-8-14(2,3)17(16-10)12(9-15)11-6-4-5-7-13(11)18/h4-7,12,18H,8H2,1-3H3
InChIKeyUYJAFPWGKKJXSX-UHFFFAOYSA-N
XLogP2.82
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 2925050) is 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is CC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1.
What is the InChIKey of 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is UYJAFPWGKKJXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-8-14(2,3)17(16-10)12(9-15)11-6-4-5-7-13(11)18/h4-7,12,18H,8H2,1-3H3.
What are the key properties of 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 2925050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).