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

C16H18N2O2 — CID 19553093

IUPAC(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccnn2CC)cc1
InChIInChI=1S/C16H18N2O2/c1-3-18-15(11-12-17-18)16(19)10-7-13-5-8-14(9-6-13)20-4-2/h5-12H,3-4H2,1-2H3/b10-7+
InChIKeyMVRASXRRBLXILB-JXMROGBWSA-N
MW270.33 g/mol
LogP3.20
Rot. Bonds6

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

(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553093) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553093
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2ccnn2CC)cc1
InChIInChI=1S/C16H18N2O2/c1-3-18-15(11-12-17-18)16(19)10-7-13-5-8-14(9-6-13)20-4-2/h5-12H,3-4H2,1-2H3/b10-7+
InChIKeyMVRASXRRBLXILB-JXMROGBWSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-1,3-bis(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553223
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553154
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(Z)-1-(1,5-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19621426
1-(4-bromo-1-methylpyrazol-5-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 4776396
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553058
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(E)-1-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 27818685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553093) is (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2ccnn2CC)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is MVRASXRRBLXILB-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-18-15(11-12-17-18)16(19)10-7-13-5-8-14(9-6-13)20-4-2/h5-12H,3-4H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).