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

C19H15N3O2 — CID 170886217

IUPAC[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC#N)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C19H15N3O2/c1-14(23)24-19-8-7-15(9-11-20)13-17(19)18-10-12-21-22(18)16-5-3-2-4-6-16/h2-8,10,12-13H,9H2,1H3
InChIKeyAFJVSCGVGUYNFW-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.53
Rot. Bonds4

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

[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate (PubChem CID 170886217) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
PubChem CID170886217
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC#N)cc1-c1ccnn1-c1ccccc1
InChIInChI=1S/C19H15N3O2/c1-14(23)24-19-8-7-15(9-11-20)13-17(19)18-10-12-21-22(18)16-5-3-2-4-6-16/h2-8,10,12-13H,9H2,1H3
InChIKeyAFJVSCGVGUYNFW-UHFFFAOYSA-N
XLogP3.53
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
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-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The IUPAC name of [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate (CID 170886217) is [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(CC#N)cc1-c1ccnn1-c1ccccc1.
What is the InChIKey of [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
The InChIKey is AFJVSCGVGUYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-14(23)24-19-8-7-15(9-11-20)13-17(19)18-10-12-21-22(18)16-5-3-2-4-6-16/h2-8,10,12-13H,9H2,1H3.
What are the key properties of [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate?
[4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate has a molecular weight of 317.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)-2-(2-phenylpyrazol-3-yl)phenyl] acetate is sourced from PubChem (CID 170886217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).