(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C18H16Cl3N3O4 — CID 2568839

IUPAC(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C18H16Cl3N3O4/c1-10-12(6-7-17(27)28-9-16(26)22-11(2)25)18(21)24(23-10)8-13-14(19)4-3-5-15(13)20/h3-7H,8-9H2,1-2H3,(H,22,25,26)/b7-6+
InChIKeyWYSSXHPTNHEGMX-VOTSOKGWSA-N
MW444.70 g/mol
LogP3.42
Rot. Bonds6

About (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2568839) has the molecular formula C18H16Cl3N3O4 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2568839
Molecular FormulaC18H16Cl3N3O4
Molecular Weight444.70 g/mol
Exact Mass443.02
IUPAC Name(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C18H16Cl3N3O4/c1-10-12(6-7-17(27)28-9-16(26)22-11(2)25)18(21)24(23-10)8-13-14(19)4-3-5-15(13)20/h3-7H,8-9H2,1-2H3,(H,22,25,26)/b7-6+
InChIKeyWYSSXHPTNHEGMX-VOTSOKGWSA-N
XLogP3.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2568839) is (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is CC(=O)NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl.
What is the InChIKey of (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WYSSXHPTNHEGMX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4/c1-10-12(6-7-17(27)28-9-16(26)22-11(2)25)18(21)24(23-10)8-13-14(19)4-3-5-15(13)20/h3-7H,8-9H2,1-2H3,(H,22,25,26)/b7-6+.
What are the key properties of (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 444.70 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2568839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).