methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

C23H20ClN3O5 — CID 42055497

IUPACmethyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClN3O5/c1-31-23(30)17-9-6-16(7-10-17)8-11-22(29)32-15-21(28)26-20-12-13-25-27(20)14-18-4-2-3-5-19(18)24/h2-13H,14-15H2,1H3,(H,26,28)/b11-8+
InChIKeyNBKKMQSCFIGQSJ-DHZHZOJOSA-N
MW453.88 g/mol
LogP3.57
Rot. Bonds8

About methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 42055497) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID42055497
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Namemethyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClN3O5/c1-31-23(30)17-9-6-16(7-10-17)8-11-22(29)32-15-21(28)26-20-12-13-25-27(20)14-18-4-2-3-5-19(18)24/h2-13H,14-15H2,1H3,(H,26,28)/b11-8+
InChIKeyNBKKMQSCFIGQSJ-DHZHZOJOSA-N
XLogP3.57
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55468124
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55481454
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
methyl 4-[(E)-[1-[(2-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6900288
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-iodophenoxy)acetamide
CID 36562769
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylbenzamide
CID 18193320
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (CID 42055497) is methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccnn2Cc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is NBKKMQSCFIGQSJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-31-23(30)17-9-6-16(7-10-17)8-11-22(29)32-15-21(28)26-20-12-13-25-27(20)14-18-4-2-3-5-19(18)24/h2-13H,14-15H2,1H3,(H,26,28)/b11-8+.
What are the key properties of methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 453.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 42055497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).