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

C17H20N2O2 — CID 75941482

IUPAC3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cccc(C=CC(=O)c2cnn(C(C)C)c2)c1
InChIInChI=1S/C17H20N2O2/c1-4-21-16-7-5-6-14(10-16)8-9-17(20)15-11-18-19(12-15)13(2)3/h5-13H,4H2,1-3H3
InChIKeyNXZPWEVYVVIIIP-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.76
Rot. Bonds6

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

3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 75941482) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID75941482
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cccc(C=CC(=O)c2cnn(C(C)C)c2)c1
InChIInChI=1S/C17H20N2O2/c1-4-21-16-7-5-6-14(10-16)8-9-17(20)15-11-18-19(12-15)13(2)3/h5-13H,4H2,1-3H3
InChIKeyNXZPWEVYVVIIIP-UHFFFAOYSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.76
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

3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025
3-(4-butoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877999
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603130
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
CID 76877942
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 19543542
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 75941482) is 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CCOc1cccc(C=CC(=O)c2cnn(C(C)C)c2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NXZPWEVYVVIIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-21-16-7-5-6-14(10-16)8-9-17(20)15-11-18-19(12-15)13(2)3/h5-13H,4H2,1-3H3.
What are the key properties of 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 284.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 75941482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).