(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one

C14H14N2O2 — CID 47436248

IUPAC(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2cccc(O)c2)cn1
InChIInChI=1S/C14H14N2O2/c1-2-16-10-12(9-15-16)14(18)7-6-11-4-3-5-13(17)8-11/h3-10,17H,2H2,1H3/b7-6+
InChIKeyCXYBYJQAAPZRRS-VOTSOKGWSA-N
MW242.28 g/mol
LogP2.50
Rot. Bonds4

About (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one

(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 47436248) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID47436248
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCCn1cc(C(=O)/C=C/c2cccc(O)c2)cn1
InChIInChI=1S/C14H14N2O2/c1-2-16-10-12(9-15-16)14(18)7-6-11-4-3-5-13(17)8-11/h3-10,17H,2H2,1H3/b7-6+
InChIKeyCXYBYJQAAPZRRS-VOTSOKGWSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
(E)-3-(4-ethylphenyl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543580
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543385
1-(1-ethylpyrazol-4-yl)-3-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 76871051
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
CID 19543398
(E)-3-(1-ethylpyrazol-4-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19584527
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-en-1-one
CID 19543466
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543465
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
sodium 3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-en-1-olate
CID 76951433
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one (CID 47436248) is (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one is CCn1cc(C(=O)/C=C/c2cccc(O)c2)cn1.
What is the InChIKey of (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is CXYBYJQAAPZRRS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-16-10-12(9-15-16)14(18)7-6-11-4-3-5-13(17)8-11/h3-10,17H,2H2,1H3/b7-6+.
What are the key properties of (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 242.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethylpyrazol-4-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 47436248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).