1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea

C13H16N4O4S — CID 22959188

IUPAC1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
SMILESCc1cc(CN(O)C(N)=O)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N4O4S/c1-9-7-10(8-16(19)13(14)18)15-17(9)11-3-5-12(6-4-11)22(2,20)21/h3-7,19H,8H2,1-2H3,(H2,14,18)
InChIKeyPLKGKCNKVOGPSR-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.85
Rot. Bonds4

About 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea

1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea (PubChem CID 22959188) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
PubChem CID22959188
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea
SMILESCc1cc(CN(O)C(N)=O)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N4O4S/c1-9-7-10(8-16(19)13(14)18)15-17(9)11-3-5-12(6-4-11)22(2,20)21/h3-7,19H,8H2,1-2H3,(H2,14,18)
InChIKeyPLKGKCNKVOGPSR-UHFFFAOYSA-N
XLogP0.85
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.85
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-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea?
The IUPAC name of 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea (CID 22959188) is 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea is Cc1cc(CN(O)C(N)=O)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea?
The InChIKey is PLKGKCNKVOGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-9-7-10(8-16(19)13(14)18)15-17(9)11-3-5-12(6-4-11)22(2,20)21/h3-7,19H,8H2,1-2H3,(H2,14,18).
What are the key properties of 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea?
1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea has a molecular weight of 324.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl]urea is sourced from PubChem (CID 22959188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).