[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate

C19H18N2O3 — CID 170887336

IUPAC[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCO)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(23)24-19-8-7-15(10-12-22)13-17(19)18-9-11-20-21(18)16-5-3-2-4-6-16/h2-9,11,13,22H,10,12H2,1H3
InChIKeyQHWTVUZKIBJVDM-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.00
Rot. Bonds5

About [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate

[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate (PubChem CID 170887336) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
PubChem CID170887336
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCO)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-14(23)24-19-8-7-15(10-12-22)13-17(19)18-9-11-20-21(18)16-5-3-2-4-6-16/h2-9,11,13,22H,10,12H2,1H3
InChIKeyQHWTVUZKIBJVDM-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The IUPAC name of [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate (CID 170887336) is [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(CCO)cc1-c1ccnn1-c1ccccc1.
What is the InChIKey of [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The InChIKey is QHWTVUZKIBJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-14(23)24-19-8-7-15(10-12-22)13-17(19)18-9-11-20-21(18)16-5-3-2-4-6-16/h2-9,11,13,22H,10,12H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
[4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate has a molecular weight of 322.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate is sourced from PubChem (CID 170887336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).