3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C56H54N12O4 — CID 159516009

About 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 159516009) has the molecular formula C56H54N12O4 and a molecular weight of 959.13 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
• PubChem CID: 159516009
• Molecular Formula: C56H54N12O4
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.44
• IUPAC Name: 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
• SMILES: CCn1cc(-c2ccnc3[nH]c(-c4cccc(C=O)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
• InChI: InChI=1S/C28H28N6O2.C28H26N6O2/c2*1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-16,35H,4,17H2,1-3H3,(H,29,31)(H,30,36);5-17H,4H2,1-3H3,(H,29,31)(H,30,36)
• InChIKey: MBEYOCDAFAMPEA-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 194.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 159516009) is 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4cccc(C=O)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.

What is the InChIKey of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

The InChIKey is MBEYOCDAFAMPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C28H26N6O2/c2*1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-16,35H,4,17H2,1-3H3,(H,29,31)(H,30,36);5-17H,4H2,1-3H3,(H,29,31)(H,30,36).

What are the key properties of 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?

3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 959.13 g/mol, XLogP of 11.05, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-ethyl-4-[2-(3-formylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea;3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 159516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).