1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C23H25ClN6O4S — CID 52949788

About 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 52949788) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• PubChem CID: 52949788
• Molecular Formula: C23H25ClN6O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CN3C(=O)CNS3(=O)=O)c2)n1
• InChI: InChI=1S/C23H25ClN6O4S/c1-23(2,3)19-12-20(27-22(32)26-17-9-7-16(24)8-10-17)30(28-19)18-6-4-5-15(11-18)14-29-21(31)13-25-35(29,33)34/h4-12,25H,13-14H2,1-3H3,(H2,26,27,32)
• InChIKey: GUHKNYBIEWYMJN-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 52949788) is 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CN3C(=O)CNS3(=O)=O)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

The InChIKey is GUHKNYBIEWYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c1-23(2,3)19-12-20(27-22(32)26-17-9-7-16(24)8-10-17)30(28-19)18-6-4-5-15(11-18)14-29-21(31)13-25-35(29,33)34/h4-12,25H,13-14H2,1-3H3,(H2,26,27,32).

What are the key properties of 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?

1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 517.01 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 52949788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).