1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea

C20H20N4O4S — CID 22505413

IUPAC1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea
SMILESC=CC(N(O)C(N)=O)n1cc(-c2ccccc2S(C)(=O)=O)c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O4S/c1-3-18(24(26)20(21)25)23-13-16(19(22-23)14-9-5-4-6-10-14)15-11-7-8-12-17(15)29(2,27)28/h3-13,18,26H,1H2,2H3,(H2,21,25)
InChIKeyXHVKFUYVDDXERH-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.08
Rot. Bonds6

About 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea

1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea (PubChem CID 22505413) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea
PubChem CID22505413
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea
SMILESC=CC(N(O)C(N)=O)n1cc(-c2ccccc2S(C)(=O)=O)c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O4S/c1-3-18(24(26)20(21)25)23-13-16(19(22-23)14-9-5-4-6-10-14)15-11-7-8-12-17(15)29(2,27)28/h3-13,18,26H,1H2,2H3,(H2,21,25)
InChIKeyXHVKFUYVDDXERH-UHFFFAOYSA-N
XLogP3.08
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.08
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-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea?
The IUPAC name of 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea (CID 22505413) is 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea.
What is the SMILES notation for 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea?
The canonical SMILES for 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea is C=CC(N(O)C(N)=O)n1cc(-c2ccccc2S(C)(=O)=O)c(-c2ccccc2)n1.
What is the InChIKey of 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea?
The InChIKey is XHVKFUYVDDXERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-18(24(26)20(21)25)23-13-16(19(22-23)14-9-5-4-6-10-14)15-11-7-8-12-17(15)29(2,27)28/h3-13,18,26H,1H2,2H3,(H2,21,25).
What are the key properties of 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea?
1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea has a molecular weight of 412.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[1-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]prop-2-enyl]urea is sourced from PubChem (CID 22505413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).