(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one

C25H21ClN4O — CID 90501861

About (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (PubChem CID 90501861) has the molecular formula C25H21ClN4O and a molecular weight of 428.92 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
• PubChem CID: 90501861
• Molecular Formula: C25H21ClN4O
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.14
• IUPAC Name: (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one
• SMILES: Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2
• InChI: InChI=1S/C25H21ClN4O/c1-18-8-2-5-11-23(18)30-25(28-14-6-7-15-28)20-16-29(17-22(20)27-30)24(31)13-12-19-9-3-4-10-21(19)26/h2-15H,16-17H2,1H3/b13-12+
• InChIKey: MKNDRMSUZAASLY-OUKQBFOZSA-N
• XLogP: 5.18
• TPSA: 43.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one (CID 90501861) is (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)/C=C/c1ccccc1Cl)C2.

What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

The InChIKey is MKNDRMSUZAASLY-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21ClN4O/c1-18-8-2-5-11-23(18)30-25(28-14-6-7-15-28)20-16-29(17-22(20)27-30)24(31)13-12-19-9-3-4-10-21(19)26/h2-15H,16-17H2,1H3/b13-12+.

What are the key properties of (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one?

(E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 428.92 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90501861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).