3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

C30H32ClN7O5 — CID 123494514

About 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide

3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123494514) has the molecular formula C30H32ClN7O5 and a molecular weight of 606.08 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123494514
• Molecular Formula: C30H32ClN7O5
• Molecular Weight: 606.08 g/mol
• Exact Mass: 605.22
• IUPAC Name: 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2cn[nH]c2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C30H32ClN7O5/c1-30(2,3)43-23-12-18(22(39)13-24(32)40)6-9-21(23)28-36-26(19-14-34-35-15-19)27(17-4-7-20(31)8-5-17)38(28)29(42)37-11-10-33-25(41)16-37/h4-9,12,14-15,26-27H,10-11,13,16H2,1-3H3,(H2,32,40)(H,33,41)(H,34,35)
• InChIKey: CKHJEGURBGGOLU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 163.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.08
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The IUPAC name of 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123494514) is 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

What is the SMILES notation for 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The canonical SMILES for 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=NC(c2cn[nH]c2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The InChIKey is CKHJEGURBGGOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O5/c1-30(2,3)43-23-12-18(22(39)13-24(32)40)6-9-21(23)28-36-26(19-14-34-35-15-19)27(17-4-7-20(31)8-5-17)38(28)29(42)37-11-10-33-25(41)16-37/h4-9,12,14-15,26-27H,10-11,13,16H2,1-3H3,(H2,32,40)(H,33,41)(H,34,35).

What are the key properties of 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 606.08 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1H-pyrazol-4-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123494514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).