(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C12H13N3O — CID 5376112

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc[nH]2)cnn1C
InChIInChI=1S/C12H13N3O/c1-9-10(8-14-15(9)2)5-6-12(16)11-4-3-7-13-11/h3-8,13H,1-2H3/b6-5+
InChIKeyOEATZINHWQHEQF-AATRIKPKSA-N
MW215.26 g/mol
LogP1.95
Rot. Bonds3

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

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 5376112) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID5376112
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc[nH]2)cnn1C
InChIInChI=1S/C12H13N3O/c1-9-10(8-14-15(9)2)5-6-12(16)11-4-3-7-13-11/h3-8,13H,1-2H3/b6-5+
InChIKeyOEATZINHWQHEQF-AATRIKPKSA-N
XLogP1.95
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 5376112) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc[nH]2)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is OEATZINHWQHEQF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-10(8-14-15(9)2)5-6-12(16)11-4-3-7-13-11/h3-8,13H,1-2H3/b6-5+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 215.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 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-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 5376112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).