1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea

C20H19ClN4O4S — CID 22505225

IUPAC1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea
SMILESC=CC(N(O)C(N)=O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H19ClN4O4S/c1-3-18(25(27)20(22)26)24-12-16(13-8-10-14(21)11-9-13)19(23-24)15-6-4-5-7-17(15)30(2,28)29/h3-12,18,27H,1H2,2H3,(H2,22,26)
InChIKeyYVOKZOFDDIMMAD-UHFFFAOYSA-N
MW446.92 g/mol
LogP3.73
Rot. Bonds6

About 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea

1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea (PubChem CID 22505225) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea
PubChem CID22505225
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea
SMILESC=CC(N(O)C(N)=O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1
InChIInChI=1S/C20H19ClN4O4S/c1-3-18(25(27)20(22)26)24-12-16(13-8-10-14(21)11-9-13)19(23-24)15-6-4-5-7-17(15)30(2,28)29/h3-12,18,27H,1H2,2H3,(H2,22,26)
InChIKeyYVOKZOFDDIMMAD-UHFFFAOYSA-N
XLogP3.73
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea?
The IUPAC name of 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea (CID 22505225) is 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea.
What is the SMILES notation for 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea?
The canonical SMILES for 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea is C=CC(N(O)C(N)=O)n1cc(-c2ccc(Cl)cc2)c(-c2ccccc2S(C)(=O)=O)n1.
What is the InChIKey of 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea?
The InChIKey is YVOKZOFDDIMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-3-18(25(27)20(22)26)24-12-16(13-8-10-14(21)11-9-13)19(23-24)15-6-4-5-7-17(15)30(2,28)29/h3-12,18,27H,1H2,2H3,(H2,22,26).
What are the key properties of 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea?
1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea has a molecular weight of 446.92 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]prop-2-enyl]-1-hydroxyurea is sourced from PubChem (CID 22505225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).