ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C24H25N3O5S — CID 68506287

IUPACethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H25N3O5S/c1-2-32-24(29)22(15-21-16-25-27(18-21)17-20-11-7-4-8-12-20)23(28)26-33(30,31)14-13-19-9-5-3-6-10-19/h3-14,16,18,22H,2,15,17H2,1H3,(H,26,28)/b14-13+
InChIKeyAWNKAZAAJRGXSM-BUHFOSPRSA-N
MW467.55 g/mol
LogP2.77
Rot. Bonds10

About ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 68506287) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID68506287
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C24H25N3O5S/c1-2-32-24(29)22(15-21-16-25-27(18-21)17-20-11-7-4-8-12-20)23(28)26-33(30,31)14-13-19-9-5-3-6-10-19/h3-14,16,18,22H,2,15,17H2,1H3,(H,26,28)/b14-13+
InChIKeyAWNKAZAAJRGXSM-BUHFOSPRSA-N
XLogP2.77
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
CID 87479038
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
CID 132585364
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
CID 68505814
ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
CID 61498436
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
CID 119291880
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 68506287) is ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is CCOC(=O)C(Cc1cnn(Cc2ccccc2)c1)C(=O)NS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is AWNKAZAAJRGXSM-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-2-32-24(29)22(15-21-16-25-27(18-21)17-20-11-7-4-8-12-20)23(28)26-33(30,31)14-13-19-9-5-3-6-10-19/h3-14,16,18,22H,2,15,17H2,1H3,(H,26,28)/b14-13+.
What are the key properties of ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 467.55 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 68506287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).