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

C31H34ClN7O5 — CID 123454069

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

3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (PubChem CID 123454069) has the molecular formula C31H34ClN7O5 and a molecular weight of 620.11 g/mol. Its IUPAC name is 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• PubChem CID: 123454069
• Molecular Formula: C31H34ClN7O5
• Molecular Weight: 620.11 g/mol
• Exact Mass: 619.23
• IUPAC Name: 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide
• SMILES: Cn1ccc(C2N=C(c3ccc(C(=O)CC(N)=O)cc3OC(C)(C)C)N(C(=O)N3CCNC(=O)C3)C2c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C31H34ClN7O5/c1-31(2,3)44-24-15-19(23(40)16-25(33)41)7-10-21(24)29-35-27(22-11-13-37(4)36-22)28(18-5-8-20(32)9-6-18)39(29)30(43)38-14-12-34-26(42)17-38/h5-11,13,15,27-28H,12,14,16-17H2,1-4H3,(H2,33,41)(H,34,42)
• InChIKey: DIANRSPIAVLWFZ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 152.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.11
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The IUPAC name of 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide (CID 123454069) is 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-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)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide?

The canonical SMILES for 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is Cn1ccc(C2N=C(c3ccc(C(=O)CC(N)=O)cc3OC(C)(C)C)N(C(=O)N3CCNC(=O)C3)C2c2ccc(Cl)cc2)n1.

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

The InChIKey is DIANRSPIAVLWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5/c1-31(2,3)44-24-15-19(23(40)16-25(33)41)7-10-21(24)29-35-27(22-11-13-37(4)36-22)28(18-5-8-20(32)9-6-18)39(29)30(43)38-14-12-34-26(42)17-38/h5-11,13,15,27-28H,12,14,16-17H2,1-4H3,(H2,33,41)(H,34,42).

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

3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide has a molecular weight of 620.11 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-chlorophenyl)-4-(1-methylpyrazol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanamide is sourced from PubChem (CID 123454069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).