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

C25H28N6O — CID 44587528

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

1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (PubChem CID 44587528) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
• PubChem CID: 44587528
• Molecular Formula: C25H28N6O
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.23
• IUPAC Name: 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
• SMILES: CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NC3CCCCC3)c2)n1
• InChI: InChI=1S/C25H28N6O/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,26,27)(H2,28,29,32)
• InChIKey: RPXJQPGZDGLGOH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea (CID 44587528) is 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)NC3CCCCC3)c2)n1.

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

The InChIKey is RPXJQPGZDGLGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-2-31-16-22(20-11-13-26-24-21(20)12-14-27-24)23(30-31)17-7-6-10-19(15-17)29-25(32)28-18-8-4-3-5-9-18/h6-7,10-16,18H,2-5,8-9H2,1H3,(H,26,27)(H2,28,29,32).

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

1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea has a molecular weight of 428.54 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 44587528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).