(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

C15H15ClN2O2 — CID 19560733

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1cccc(OC)c1
InChIInChI=1S/C15H15ClN2O2/c1-3-18-14(13(16)10-17-18)7-8-15(19)11-5-4-6-12(9-11)20-2/h4-10H,3H2,1-2H3/b8-7+
InChIKeyXBUXRYGALYYPSY-BQYQJAHWSA-N
MW290.75 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19560733) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID19560733
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1cccc(OC)c1
InChIInChI=1S/C15H15ClN2O2/c1-3-18-14(13(16)10-17-18)7-8-15(19)11-5-4-6-12(9-11)20-2/h4-10H,3H2,1-2H3/b8-7+
InChIKeyXBUXRYGALYYPSY-BQYQJAHWSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.46
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

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560591
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-methoxybenzamide
CID 19296682
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556800
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565491
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17022390

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 19560733) is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is CCn1ncc(Cl)c1/C=C/C(=O)c1cccc(OC)c1.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is XBUXRYGALYYPSY-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-3-18-14(13(16)10-17-18)7-8-15(19)11-5-4-6-12(9-11)20-2/h4-10H,3H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 290.75 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).