(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C11H11N3O — CID 19543332

IUPAC(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc[nH]2)cn1
InChIInChI=1S/C11H11N3O/c1-14-8-9(7-13-14)11(15)5-4-10-3-2-6-12-10/h2-8,12H,1H3/b5-4+
InChIKeyTUMIJHQVVONJOU-SNAWJCMRSA-N
MW201.23 g/mol
LogP1.64
Rot. Bonds3

About (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one

(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 19543332) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID19543332
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc[nH]2)cn1
InChIInChI=1S/C11H11N3O/c1-14-8-9(7-13-14)11(15)5-4-10-3-2-6-12-10/h2-8,12H,1H3/b5-4+
InChIKeyTUMIJHQVVONJOU-SNAWJCMRSA-N
XLogP1.64
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.64
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)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 19543332) is (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2ccc[nH]2)cn1.
What is the InChIKey of (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is TUMIJHQVVONJOU-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H11N3O/c1-14-8-9(7-13-14)11(15)5-4-10-3-2-6-12-10/h2-8,12H,1H3/b5-4+.
What are the key properties of (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 201.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19543332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).