2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone

C27H24N2O — CID 13284081

IUPAC2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone
SMILESC=CCc1c(C)nn(C(C(=O)c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24N2O/c1-3-13-24-20(2)28-29(25(24)21-14-7-4-8-15-21)26(22-16-9-5-10-17-22)27(30)23-18-11-6-12-19-23/h3-12,14-19,26H,1,13H2,2H3
InChIKeyXETWQHOIZKYJQD-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.06
Rot. Bonds7

About 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone

2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone (PubChem CID 13284081) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone
PubChem CID13284081
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone
SMILESC=CCc1c(C)nn(C(C(=O)c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H24N2O/c1-3-13-24-20(2)28-29(25(24)21-14-7-4-8-15-21)26(22-16-9-5-10-17-22)27(30)23-18-11-6-12-19-23/h3-12,14-19,26H,1,13H2,2H3
InChIKeyXETWQHOIZKYJQD-UHFFFAOYSA-N
XLogP6.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone?
The IUPAC name of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone (CID 13284081) is 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone.
What is the SMILES notation for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone?
The canonical SMILES for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone is C=CCc1c(C)nn(C(C(=O)c2ccccc2)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone?
The InChIKey is XETWQHOIZKYJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O/c1-3-13-24-20(2)28-29(25(24)21-14-7-4-8-15-21)26(22-16-9-5-10-17-22)27(30)23-18-11-6-12-19-23/h3-12,14-19,26H,1,13H2,2H3.
What are the key properties of 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone?
2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone has a molecular weight of 392.50 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-4-prop-2-enylpyrazol-1-yl)-1,2-diphenylethanone is sourced from PubChem (CID 13284081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).