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

C19H20Cl3N3O4 — CID 2491926

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C19H20Cl3N3O4/c1-12-15(5-6-18(27)29-11-17(26)23-7-8-28-2)19(22)25(24-12)10-13-3-4-14(20)9-16(13)21/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,26)/b6-5+
InChIKeyQQRUMUBXIZHNFI-AATRIKPKSA-N
MW460.75 g/mol
LogP3.52
Rot. Bonds9

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

[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2491926) has the molecular formula C19H20Cl3N3O4 and a molecular weight of 460.75 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2491926
Molecular FormulaC19H20Cl3N3O4
Molecular Weight460.75 g/mol
Exact Mass459.05
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C19H20Cl3N3O4/c1-12-15(5-6-18(27)29-11-17(26)23-7-8-28-2)19(22)25(24-12)10-13-3-4-14(20)9-16(13)21/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,26)/b6-5+
InChIKeyQQRUMUBXIZHNFI-AATRIKPKSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.75
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2112542
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2483429
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2535618
(2-acetamido-2-oxoethyl) (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2568839
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2572841
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 5851070
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5813837
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2482323
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3536865
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6165759
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6223808
cyanomethyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2399995

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2491926) is [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is COCCNC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccc(Cl)cc2Cl)c1Cl.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is QQRUMUBXIZHNFI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H20Cl3N3O4/c1-12-15(5-6-18(27)29-11-17(26)23-7-8-28-2)19(22)25(24-12)10-13-3-4-14(20)9-16(13)21/h3-6,9H,7-8,10-11H2,1-2H3,(H,23,26)/b6-5+.
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 460.75 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2491926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).