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

C23H20N4O4S — CID 23514161

IUPAC1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1cn(-c2cccc(N(O)C(N)=O)c2)nc1-c1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-32(30,31)21-13-6-5-12-19(21)20-15-26(25-22(20)16-8-3-2-4-9-16)17-10-7-11-18(14-17)27(29)23(24)28/h2-15,29H,1H3,(H2,24,28)
InChIKeyKZQFIXKBVJDUEY-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.88
Rot. Bonds5

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

1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea (PubChem CID 23514161) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea
PubChem CID23514161
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea
SMILESCS(=O)(=O)c1ccccc1-c1cn(-c2cccc(N(O)C(N)=O)c2)nc1-c1ccccc1
InChIInChI=1S/C23H20N4O4S/c1-32(30,31)21-13-6-5-12-19(21)20-15-26(25-22(20)16-8-3-2-4-9-16)17-10-7-11-18(14-17)27(29)23(24)28/h2-15,29H,1H3,(H2,24,28)
InChIKeyKZQFIXKBVJDUEY-UHFFFAOYSA-N
XLogP3.88
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea (CID 23514161) is 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea is CS(=O)(=O)c1ccccc1-c1cn(-c2cccc(N(O)C(N)=O)c2)nc1-c1ccccc1.
What is the InChIKey of 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea?
The InChIKey is KZQFIXKBVJDUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-32(30,31)21-13-6-5-12-19(21)20-15-26(25-22(20)16-8-3-2-4-9-16)17-10-7-11-18(14-17)27(29)23(24)28/h2-15,29H,1H3,(H2,24,28).
What are the key properties of 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea?
1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea has a molecular weight of 448.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[3-[4-(2-methylsulfonylphenyl)-3-phenylpyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 23514161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).