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

C15H19N3O2 — CID 566372

IUPAC2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O
InChIInChI=1S/C15H19N3O2/c1-10-8-15(2,3)18(17-10)12(9-16)11-6-5-7-13(20-4)14(11)19/h5-7,12,19H,8H2,1-4H3
InChIKeyQIOPKDPYEYUMOE-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.83
Rot. Bonds3

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

2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (PubChem CID 566372) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
PubChem CID566372
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
SMILESCOc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O
InChIInChI=1S/C15H19N3O2/c1-10-8-15(2,3)18(17-10)12(9-16)11-6-5-7-13(20-4)14(11)19/h5-7,12,19H,8H2,1-4H3
InChIKeyQIOPKDPYEYUMOE-UHFFFAOYSA-N
XLogP2.83
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.83
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-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile (CID 566372) is 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O.
What is the InChIKey of 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
The InChIKey is QIOPKDPYEYUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-8-15(2,3)18(17-10)12(9-16)11-6-5-7-13(20-4)14(11)19/h5-7,12,19H,8H2,1-4H3.
What are the key properties of 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile?
2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile has a molecular weight of 273.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile is sourced from PubChem (CID 566372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).