1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea

C24H21N7O — CID 58980040

About 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 58980040) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 58980040
• Molecular Formula: C24H21N7O
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccncc3)cc2)n1
• InChI: InChI=1S/C24H21N7O/c1-2-31-15-21(19-9-13-26-23-20(19)10-14-27-23)22(30-31)16-3-5-17(6-4-16)28-24(32)29-18-7-11-25-12-8-18/h3-15H,2H2,1H3,(H,26,27)(H2,25,28,29,32)
• InChIKey: DGANOAQKPUWPND-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea (CID 58980040) is 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea.

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

The canonical SMILES for 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccncc3)cc2)n1.

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

The InChIKey is DGANOAQKPUWPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-2-31-15-21(19-9-13-26-23-20(19)10-14-27-23)22(30-31)16-3-5-17(6-4-16)28-24(32)29-18-7-11-25-12-8-18/h3-15H,2H2,1H3,(H,26,27)(H2,25,28,29,32).

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

1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 423.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 58980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).