1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate

C21H18N4O4S — CID 140973763

IUPAC1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C21H18N4O4S/c1-14(13-22)21(26)29-15(2)19-12-20(16-6-4-3-5-7-16)25(24-19)17-8-10-18(11-9-17)30(23,27)28/h3-12,15H,1H2,2H3,(H2,23,27,28)
InChIKeyVDQCSMKDAZVDCH-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.87
Rot. Bonds6

About 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate

1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate (PubChem CID 140973763) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate
PubChem CID140973763
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C21H18N4O4S/c1-14(13-22)21(26)29-15(2)19-12-20(16-6-4-3-5-7-16)25(24-19)17-8-10-18(11-9-17)30(23,27)28/h3-12,15H,1H2,2H3,(H2,23,27,28)
InChIKeyVDQCSMKDAZVDCH-UHFFFAOYSA-N
XLogP2.87
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate (CID 140973763) is 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate?
The InChIKey is VDQCSMKDAZVDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14(13-22)21(26)29-15(2)19-12-20(16-6-4-3-5-7-16)25(24-19)17-8-10-18(11-9-17)30(23,27)28/h3-12,15H,1H2,2H3,(H2,23,27,28).
What are the key properties of 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate?
1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate has a molecular weight of 422.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 140973763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).