8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C17H15ClN4O2 — CID 171806815

IUPAC8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h1,5-8,10H,9H2,2-3H3,(H,19,20,23)
InChIKeyAHZQZNLLBQXSFR-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.87
Rot. Bonds4

About 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806815) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806815
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h1,5-8,10H,9H2,2-3H3,(H,19,20,23)
InChIKeyAHZQZNLLBQXSFR-UHFFFAOYSA-N
XLogP2.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806815) is 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is AHZQZNLLBQXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h1,5-8,10H,9H2,2-3H3,(H,19,20,23).
What are the key properties of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 342.79 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).