1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea

C27H30N6O3 — CID 142984002

About 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea

1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea (PubChem CID 142984002) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea
• PubChem CID: 142984002
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea
• SMILES: C=C/N=C/C=C(\C)Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H30N6O3/c1-6-28-16-15-19(2)17-20-7-9-21(10-8-20)29-26(34)30-25-18-24(27(3,4)5)31-32(25)22-11-13-23(14-12-22)33(35)36/h6-16,18H,1,17H2,2-5H3,(H2,29,30,34)/b19-15+,28-16+
• InChIKey: KDDGVYATOWVUHK-HIHYPLCCSA-N
• XLogP: 6.43
• TPSA: 114.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea (CID 142984002) is 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea is C=C/N=C/C=C(\C)Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea?

The InChIKey is KDDGVYATOWVUHK-HIHYPLCCSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-6-28-16-15-19(2)17-20-7-9-21(10-8-20)29-26(34)30-25-18-24(27(3,4)5)31-32(25)22-11-13-23(14-12-22)33(35)36/h6-16,18H,1,17H2,2-5H3,(H2,29,30,34)/b19-15+,28-16+.

What are the key properties of 1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea?

1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea has a molecular weight of 486.58 g/mol, XLogP of 6.43, 8 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-nitrophenyl)pyrazol-5-yl]-3-[4-[(E)-4-ethenylimino-2-methylbut-2-enyl]phenyl]urea is sourced from PubChem (CID 142984002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).