[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate

C30H26N4O7 — CID 139220582

About [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate

[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate (PubChem CID 139220582) has the molecular formula C30H26N4O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate
• PubChem CID: 139220582
• Molecular Formula: C30H26N4O7
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.18
• IUPAC Name: [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1cc(OC(C)=O)c(C(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1OC(C)=O
• InChI: InChI=1S/C30H26N4O7/c1-18-10-12-22(13-11-18)29-23(17-34(33-29)24-8-6-5-7-9-24)16-31-32-30(38)25-14-27(40-20(3)36)28(41-21(4)37)15-26(25)39-19(2)35/h5-17H,1-4H3,(H,32,38)/b31-16-
• InChIKey: ODSCBLNYYUJXCH-ACXHZZMFSA-N
• XLogP: 4.39
• TPSA: 138.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate?

The IUPAC name of [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate (CID 139220582) is [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate.

What is the SMILES notation for [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate?

The canonical SMILES for [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c(C(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate?

The InChIKey is ODSCBLNYYUJXCH-ACXHZZMFSA-N. The full InChI is InChI=1S/C30H26N4O7/c1-18-10-12-22(13-11-18)29-23(17-34(33-29)24-8-6-5-7-9-24)16-31-32-30(38)25-14-27(40-20(3)36)28(41-21(4)37)15-26(25)39-19(2)35/h5-17H,1-4H3,(H,32,38)/b31-16-.

What are the key properties of [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate?

[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate has a molecular weight of 554.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 139220582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).