(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

C16H18N2O3 — CID 19559414

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(C)nc2C)cc1OC
InChIInChI=1S/C16H18N2O3/c1-11-13(10-18(2)17-11)5-7-14(19)12-6-8-15(20-3)16(9-12)21-4/h5-10H,1-4H3/b7-5+
InChIKeyPEGZCCRXHJWYLE-FNORWQNLSA-N
MW286.33 g/mol
LogP2.64
Rot. Bonds5

About (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19559414) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19559414
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(C)nc2C)cc1OC
InChIInChI=1S/C16H18N2O3/c1-11-13(10-18(2)17-11)5-7-14(19)12-6-8-15(20-3)16(9-12)21-4/h5-10H,1-4H3/b7-5+
InChIKeyPEGZCCRXHJWYLE-FNORWQNLSA-N
XLogP2.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.64
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-(1,3-dimethylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4773897
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561063
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 19559414) is (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(C)nc2C)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PEGZCCRXHJWYLE-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-13(10-18(2)17-11)5-7-14(19)12-6-8-15(20-3)16(9-12)21-4/h5-10H,1-4H3/b7-5+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19559414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).