(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one

C16H15Cl2N3O4S — CID 70163723

IUPAC(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one
SMILESCCN1N=C/C(=C(\Cl)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)C1=O
InChIInChI=1S/C16H15Cl2N3O4S/c1-3-21-16(22)10(8-19-21)14(17)9-4-5-12(26(2,23)24)13(15(9)18)11-6-7-25-20-11/h4-5,8H,3,6-7H2,1-2H3/b14-10+
InChIKeyWRMVPIMUHHIHCO-GXDHUFHOSA-N
MW416.29 g/mol
LogP2.67
Rot. Bonds4

About (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one

(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one (PubChem CID 70163723) has the molecular formula C16H15Cl2N3O4S and a molecular weight of 416.29 g/mol. Its IUPAC name is (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one
PubChem CID70163723
Molecular FormulaC16H15Cl2N3O4S
Molecular Weight416.29 g/mol
Exact Mass415.02
IUPAC Name(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one
SMILESCCN1N=C/C(=C(\Cl)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)C1=O
InChIInChI=1S/C16H15Cl2N3O4S/c1-3-21-16(22)10(8-19-21)14(17)9-4-5-12(26(2,23)24)13(15(9)18)11-6-7-25-20-11/h4-5,8H,3,6-7H2,1-2H3/b14-10+
InChIKeyWRMVPIMUHHIHCO-GXDHUFHOSA-N
XLogP2.67
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one?
The IUPAC name of (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one (CID 70163723) is (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one.
What is the SMILES notation for (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one?
The canonical SMILES for (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one is CCN1N=C/C(=C(\Cl)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)C1=O.
What is the InChIKey of (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one?
The InChIKey is WRMVPIMUHHIHCO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4S/c1-3-21-16(22)10(8-19-21)14(17)9-4-5-12(26(2,23)24)13(15(9)18)11-6-7-25-20-11/h4-5,8H,3,6-7H2,1-2H3/b14-10+.
What are the key properties of (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one?
(4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one has a molecular weight of 416.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[chloro-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylphenyl]methylidene]-2-ethylpyrazol-3-one is sourced from PubChem (CID 70163723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).