1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea

C23H20ClN5O5S — CID 22505133

IUPAC1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
SMILESCOc1ccc(-c2cc(-c3ccc(N(O)C(N)=O)cc3)nn2-c2ccccc2S(N)(=O)=O)cc1Cl
InChIInChI=1S/C23H20ClN5O5S/c1-34-21-11-8-15(12-17(21)24)20-13-18(14-6-9-16(10-7-14)29(31)23(25)30)27-28(20)19-4-2-3-5-22(19)35(26,32)33/h2-13,31H,1H3,(H2,25,30)(H2,26,32,33)
InChIKeyCCSCVMZLLPPMJJ-UHFFFAOYSA-N
MW513.96 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea

1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea (PubChem CID 22505133) has the molecular formula C23H20ClN5O5S and a molecular weight of 513.96 g/mol. Its IUPAC name is 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
PubChem CID22505133
Molecular FormulaC23H20ClN5O5S
Molecular Weight513.96 g/mol
Exact Mass513.09
IUPAC Name1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea
SMILESCOc1ccc(-c2cc(-c3ccc(N(O)C(N)=O)cc3)nn2-c2ccccc2S(N)(=O)=O)cc1Cl
InChIInChI=1S/C23H20ClN5O5S/c1-34-21-11-8-15(12-17(21)24)20-13-18(14-6-9-16(10-7-14)29(31)23(25)30)27-28(20)19-4-2-3-5-22(19)35(26,32)33/h2-13,31H,1H3,(H2,25,30)(H2,26,32,33)
InChIKeyCCSCVMZLLPPMJJ-UHFFFAOYSA-N
XLogP3.79
TPSA153.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?
The IUPAC name of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea (CID 22505133) is 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?
The canonical SMILES for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea is COc1ccc(-c2cc(-c3ccc(N(O)C(N)=O)cc3)nn2-c2ccccc2S(N)(=O)=O)cc1Cl.
What is the InChIKey of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?
The InChIKey is CCSCVMZLLPPMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S/c1-34-21-11-8-15(12-17(21)24)20-13-18(14-6-9-16(10-7-14)29(31)23(25)30)27-28(20)19-4-2-3-5-22(19)35(26,32)33/h2-13,31H,1H3,(H2,25,30)(H2,26,32,33).
What are the key properties of 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea?
1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea has a molecular weight of 513.96 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-chloro-4-methoxyphenyl)-1-(2-sulfamoylphenyl)pyrazol-3-yl]phenyl]-1-hydroxyurea is sourced from PubChem (CID 22505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).