ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate

C24H22N4O5S — CID 6266416

IUPACethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H22N4O5S/c1-3-33-24(30)17-6-8-19(9-7-17)28-23(29)22(16(2)26-28)15-20-5-4-14-27(20)18-10-12-21(13-11-18)34(25,31)32/h4-15H,3H2,1-2H3,(H2,25,31,32)/b22-15-
InChIKeySHGKVQFZXXJJKW-JCMHNJIXSA-N
MW478.53 g/mol
LogP3.11
Rot. Bonds6

About ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate

ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate (PubChem CID 6266416) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
PubChem CID6266416
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Nameethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H22N4O5S/c1-3-33-24(30)17-6-8-19(9-7-17)28-23(29)22(16(2)26-28)15-20-5-4-14-27(20)18-10-12-21(13-11-18)34(25,31)32/h4-15H,3H2,1-2H3,(H2,25,31,32)/b22-15-
InChIKeySHGKVQFZXXJJKW-JCMHNJIXSA-N
XLogP3.11
TPSA124.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
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CID 4673732
4-[2-[(E)-[1-(3-chloro-4-methylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
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(4Z)-4-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 21216260
methyl 4-[[2-ethoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 50885607
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CID 5428638
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CID 143349084
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
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CID 1154578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate (CID 6266416) is ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(N2N=C(C)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate?
The InChIKey is SHGKVQFZXXJJKW-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-3-33-24(30)17-6-8-19(9-7-17)28-23(29)22(16(2)26-28)15-20-5-4-14-27(20)18-10-12-21(13-11-18)34(25,31)32/h4-15H,3H2,1-2H3,(H2,25,31,32)/b22-15-.
What are the key properties of ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate?
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate has a molecular weight of 478.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate is sourced from PubChem (CID 6266416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).