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

C25H25ClN6O4 — CID 10346192

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

1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 10346192) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• PubChem CID: 10346192
• Molecular Formula: C25H25ClN6O4
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
• SMILES: CN1C(=O)C(=O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H25ClN6O4/c1-25(2,3)19-13-20(28-24(36)27-17-9-7-16(26)8-10-17)32(29-19)18-11-5-15(6-12-18)14-31-23(35)21(33)22(34)30(31)4/h5-13H,14H2,1-4H3,(H2,27,28,36)
• InChIKey: UBRAXLWZXCIAQV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 10346192) is 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CN1C(=O)C(=O)C(=O)N1Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1.

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

The InChIKey is UBRAXLWZXCIAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/c1-25(2,3)19-13-20(28-24(36)27-17-9-7-16(26)8-10-17)32(29-19)18-11-5-15(6-12-18)14-31-23(35)21(33)22(34)30(31)4/h5-13H,14H2,1-4H3,(H2,27,28,36).

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

1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 508.97 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 10346192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).