3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C17H20N2O3 — CID 76878025

IUPAC3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2cnn(C(C)C)c2)ccc1O
InChIInChI=1S/C17H20N2O3/c1-4-22-17-9-13(6-8-16(17)21)5-7-15(20)14-10-18-19(11-14)12(2)3/h5-12,21H,4H2,1-3H3
InChIKeyDRXSFQKSVLWTGZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.46
Rot. Bonds6

About 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76878025) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76878025
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2cnn(C(C)C)c2)ccc1O
InChIInChI=1S/C17H20N2O3/c1-4-22-17-9-13(6-8-16(17)21)5-7-15(20)14-10-18-19(11-14)12(2)3/h5-12,21H,4H2,1-3H3
InChIKeyDRXSFQKSVLWTGZ-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877999
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603130
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
(E)-1-(1-propan-2-ylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 60602902
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
(E)-3-(4-piperidin-1-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602901
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76878025) is 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CCOc1cc(C=CC(=O)c2cnn(C(C)C)c2)ccc1O.
What is the InChIKey of 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DRXSFQKSVLWTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-22-17-9-13(6-8-16(17)21)5-7-15(20)14-10-18-19(11-14)12(2)3/h5-12,21H,4H2,1-3H3.
What are the key properties of 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 300.36 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76878025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).