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

C16H18N2O3 — CID 19563331

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H18N2O3/c1-4-18-10-9-13(17-18)14(19)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3/b7-5+
InChIKeyBDHGCFHPRBFADG-FNORWQNLSA-N
MW286.33 g/mol
LogP2.82
Rot. Bonds6

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

(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19563331) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19563331
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C16H18N2O3/c1-4-18-10-9-13(17-18)14(19)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3/b7-5+
InChIKeyBDHGCFHPRBFADG-FNORWQNLSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.82
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

(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563308
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563468
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
(E)-1-(1-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19563317
(E)-3-[3-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563494
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563293
2-[2-ethoxy-4-[(E)-3-(1-ethylpyrazol-3-yl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19563503
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565405
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19563331) is (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is BDHGCFHPRBFADG-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-18-10-9-13(17-18)14(19)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11H,4H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19563331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).