3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

C17H21N3O — CID 72593344

IUPAC3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCCc1nn(-c2ccccc2)c(C)c1C(=O)C=CN(C)C
InChIInChI=1S/C17H21N3O/c1-5-15-17(16(21)11-12-19(3)4)13(2)20(18-15)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyMMHOKKFJKJPYMA-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.00
Rot. Bonds5

About 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one

3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 72593344) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID72593344
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCCc1nn(-c2ccccc2)c(C)c1C(=O)C=CN(C)C
InChIInChI=1S/C17H21N3O/c1-5-15-17(16(21)11-12-19(3)4)13(2)20(18-15)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3
InChIKeyMMHOKKFJKJPYMA-UHFFFAOYSA-N
XLogP3.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 72593344) is 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is CCc1nn(-c2ccccc2)c(C)c1C(=O)C=CN(C)C.
What is the InChIKey of 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is MMHOKKFJKJPYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-5-15-17(16(21)11-12-19(3)4)13(2)20(18-15)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3.
What are the key properties of 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one?
3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 283.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-ethyl-5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 72593344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).