(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate

C22H21N3O4S — CID 75362641

IUPAC(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H21N3O4S/c26-22(29-16-18-2-9-20(10-3-18)25-15-1-14-23-25)13-6-17-4-11-21(12-5-17)30(27,28)24-19-7-8-19/h1-6,9-15,19,24H,7-8,16H2/b13-6+
InChIKeyGURNYYCYEBOPKT-AWNIVKPZSA-N
MW423.49 g/mol
LogP3.07
Rot. Bonds8

About (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate

(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 75362641) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
PubChem CID75362641
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)OCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H21N3O4S/c26-22(29-16-18-2-9-20(10-3-18)25-15-1-14-23-25)13-6-17-4-11-21(12-5-17)30(27,28)24-19-7-8-19/h1-6,9-15,19,24H,7-8,16H2/b13-6+
InChIKeyGURNYYCYEBOPKT-AWNIVKPZSA-N
XLogP3.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate (CID 75362641) is (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)NC2CC2)cc1)OCc1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is GURNYYCYEBOPKT-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-22(29-16-18-2-9-20(10-3-18)25-15-1-14-23-25)13-6-17-4-11-21(12-5-17)30(27,28)24-19-7-8-19/h1-6,9-15,19,24H,7-8,16H2/b13-6+.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate?
(4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 423.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl (E)-3-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 75362641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).