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

C14H14N2O3 — CID 19540751

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2O)n(C)n1
InChIInChI=1S/C14H14N2O3/c1-9-7-10(16(2)15-9)3-6-13(18)12-5-4-11(17)8-14(12)19/h3-8,17,19H,1-2H3/b6-3+
InChIKeyKILXDBOLJGNNRN-ZZXKWVIFSA-N
MW258.28 g/mol
LogP2.04
Rot. Bonds3

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

(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19540751) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19540751
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2ccc(O)cc2O)n(C)n1
InChIInChI=1S/C14H14N2O3/c1-9-7-10(16(2)15-9)3-6-13(18)12-5-4-11(17)8-14(12)19/h3-8,17,19H,1-2H3/b6-3+
InChIKeyKILXDBOLJGNNRN-ZZXKWVIFSA-N
XLogP2.04
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.04
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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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562857
(E)-1-(2,4-dihydroxyphenyl)-3-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540733
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565225
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367
(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 57402432

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 19540751) is (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2ccc(O)cc2O)n(C)n1.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is KILXDBOLJGNNRN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-7-10(16(2)15-9)3-6-13(18)12-5-4-11(17)8-14(12)19/h3-8,17,19H,1-2H3/b6-3+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 258.28 g/mol, XLogP of 2.04, 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-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19540751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).