(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

C17H20N2O — CID 6156913

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C
InChIInChI=1S/C17H20N2O/c1-12(2)14-5-7-15(8-6-14)17(20)10-9-16-11-18-19(4)13(16)3/h5-12H,1-4H3/b10-9+
InChIKeyPHLRDJXHXHHVHR-MDZDMXLPSA-N
MW268.36 g/mol
LogP3.75
Rot. Bonds4

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 6156913) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID6156913
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C
InChIInChI=1S/C17H20N2O/c1-12(2)14-5-7-15(8-6-14)17(20)10-9-16-11-18-19(4)13(16)3/h5-12H,1-4H3/b10-9+
InChIKeyPHLRDJXHXHHVHR-MDZDMXLPSA-N
XLogP3.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 6156913) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc(C(C)C)cc2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is PHLRDJXHXHHVHR-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H20N2O/c1-12(2)14-5-7-15(8-6-14)17(20)10-9-16-11-18-19(4)13(16)3/h5-12H,1-4H3/b10-9+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 268.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6156913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).