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

C23H19ClN4O4S — CID 22505251

IUPAC1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea
SMILESCS(=O)(=O)c1ccccc1-c1nn(-c2cccc(N(O)C(N)=O)c2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4S/c1-33(31,32)21-8-3-2-7-19(21)22-20(15-9-11-16(24)12-10-15)14-27(26-22)17-5-4-6-18(13-17)28(30)23(25)29/h2-14,30H,1H3,(H2,25,29)
InChIKeyAQCMTPCWIQWWFK-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.54
Rot. Bonds5

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

1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea (PubChem CID 22505251) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea
PubChem CID22505251
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC Name1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea
SMILESCS(=O)(=O)c1ccccc1-c1nn(-c2cccc(N(O)C(N)=O)c2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O4S/c1-33(31,32)21-8-3-2-7-19(21)22-20(15-9-11-16(24)12-10-15)14-27(26-22)17-5-4-6-18(13-17)28(30)23(25)29/h2-14,30H,1H3,(H2,25,29)
InChIKeyAQCMTPCWIQWWFK-UHFFFAOYSA-N
XLogP4.54
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.54
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-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea?
The IUPAC name of 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea (CID 22505251) is 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea.
What is the SMILES notation for 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea?
The canonical SMILES for 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea is CS(=O)(=O)c1ccccc1-c1nn(-c2cccc(N(O)C(N)=O)c2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea?
The InChIKey is AQCMTPCWIQWWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-33(31,32)21-8-3-2-7-19(21)22-20(15-9-11-16(24)12-10-15)14-27(26-22)17-5-4-6-18(13-17)28(30)23(25)29/h2-14,30H,1H3,(H2,25,29).
What are the key properties of 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea?
1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea has a molecular weight of 482.95 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chlorophenyl)-3-(2-methylsulfonylphenyl)pyrazol-1-yl]phenyl]-1-hydroxyurea is sourced from PubChem (CID 22505251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).