(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C16H15ClN2O3 — CID 19556800

IUPAC(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15ClN2O3/c1-2-19-13(12(17)10-18-19)4-5-14(20)11-3-6-15-16(9-11)22-8-7-21-15/h3-6,9-10H,2,7-8H2,1H3/b5-4+
InChIKeyGIEKZVXBOSPGPS-SNAWJCMRSA-N
MW318.76 g/mol
LogP3.22
Rot. Bonds4

About (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 19556800) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID19556800
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESCCn1ncc(Cl)c1/C=C/C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15ClN2O3/c1-2-19-13(12(17)10-18-19)4-5-14(20)11-3-6-15-16(9-11)22-8-7-21-15/h3-6,9-10H,2,7-8H2,1H3/b5-4+
InChIKeyGIEKZVXBOSPGPS-SNAWJCMRSA-N
XLogP3.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.22
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-(4-chloro-1-ethylpyrazol-5-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560733
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860250
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860187
(E)-1-(4-bromothiophen-2-yl)-3-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
CID 19569650
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568875
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 19556800) is (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is CCn1ncc(Cl)c1/C=C/C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is GIEKZVXBOSPGPS-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-2-19-13(12(17)10-18-19)4-5-14(20)11-3-6-15-16(9-11)22-8-7-21-15/h3-6,9-10H,2,7-8H2,1H3/b5-4+.
What are the key properties of (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 318.76 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 19556800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).