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

C18H16Cl3N3O4 — CID 4841533

IUPAC(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)NC(=O)COC(=O)C=Cc1c(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)
InChIKeyWYSSXHPTNHEGMX-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.42
Rot. Bonds6

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

(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4841533) has the molecular formula C18H16Cl3N3O4 and a molecular weight of 444.70 g/mol. Its IUPAC name is (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID4841533
Molecular FormulaC18H16Cl3N3O4
Molecular Weight444.70 g/mol
Exact Mass443.02
IUPAC Name(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)NC(=O)COC(=O)C=Cc1c(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)
InChIKeyWYSSXHPTNHEGMX-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3903209
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5029145
2-phenoxyethyl 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5027117
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 29396657
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 46821587
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
[2-(benzylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2096033
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55326745
N-(2-amino-2-oxoethyl)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 78820089
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2440314
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 4841533) is (2-acetamido-2-oxoethyl) 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) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is CC(=O)NC(=O)COC(=O)C=Cc1c(C)nn(Cc2c(Cl)cccc2Cl)c1Cl.
What is the InChIKey of (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WYSSXHPTNHEGMX-UHFFFAOYSA-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).
What are the key properties of (2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
(2-acetamido-2-oxoethyl) 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) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4841533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).