3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C16H17ClN2O3 — CID 78905868

IUPAC3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2cnn(C)c2)cc(Cl)c1OC
InChIInChI=1S/C16H17ClN2O3/c1-4-22-15-8-11(7-13(17)16(15)21-3)5-6-14(20)12-9-18-19(2)10-12/h5-10H,4H2,1-3H3
InChIKeyKVGZGNBXSUFWBP-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.38
Rot. Bonds6

About 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 78905868) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID78905868
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1cc(C=CC(=O)c2cnn(C)c2)cc(Cl)c1OC
InChIInChI=1S/C16H17ClN2O3/c1-4-22-15-8-11(7-13(17)16(15)21-3)5-6-14(20)12-9-18-19(2)10-12/h5-10H,4H2,1-3H3
InChIKeyKVGZGNBXSUFWBP-UHFFFAOYSA-N
XLogP3.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
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-chloro-5-ethoxy-4-methoxyphenyl)-N-ethylprop-2-enamide
CID 75266195
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 72688424
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-en-1-ol
CID 79334314
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26880303
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 55903803
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224667
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719
methyl 4-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 8764916

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 78905868) is 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is CCOc1cc(C=CC(=O)c2cnn(C)c2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is KVGZGNBXSUFWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-4-22-15-8-11(7-13(17)16(15)21-3)5-6-14(20)12-9-18-19(2)10-12/h5-10H,4H2,1-3H3.
What are the key properties of 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 320.78 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 78905868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).