(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one

C13H12N2O3 — CID 19540733

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)c2ccc(O)cc2O)n1
InChIInChI=1S/C13H12N2O3/c1-15-7-6-9(14-15)2-5-12(17)11-4-3-10(16)8-13(11)18/h2-8,16,18H,1H3/b5-2+
InChIKeySIHRMNDTNCXNJB-GORDUTHDSA-N
MW244.25 g/mol
LogP1.73
Rot. Bonds3

About (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one

(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19540733) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19540733
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1ccc(/C=C/C(=O)c2ccc(O)cc2O)n1
InChIInChI=1S/C13H12N2O3/c1-15-7-6-9(14-15)2-5-12(17)11-4-3-10(16)8-13(11)18/h2-8,16,18H,1H3/b5-2+
InChIKeySIHRMNDTNCXNJB-GORDUTHDSA-N
XLogP1.73
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one (CID 19540733) is (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one is Cn1ccc(/C=C/C(=O)c2ccc(O)cc2O)n1.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is SIHRMNDTNCXNJB-GORDUTHDSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-7-6-9(14-15)2-5-12(17)11-4-3-10(16)8-13(11)18/h2-8,16,18H,1H3/b5-2+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 244.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19540733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).