[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone

C25H23N7OS — CID 90028656

About [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone

[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone (PubChem CID 90028656) has the molecular formula C25H23N7OS and a molecular weight of 469.57 g/mol. Its IUPAC name is [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
• PubChem CID: 90028656
• Molecular Formula: C25H23N7OS
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.17
• IUPAC Name: [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
• SMILES: O=C(c1ncc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)s1)N1CCNCC1
• InChI: InChI=1S/C25H23N7OS/c33-25(31-8-6-26-7-9-31)24-29-14-22(34-24)18-10-20-21(13-28-23(20)27-11-18)19-12-30-32(16-19)15-17-4-2-1-3-5-17/h1-5,10-14,16,26H,6-9,15H2,(H,27,28)
• InChIKey: ZHHXZBASFONLKV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?

The IUPAC name of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone (CID 90028656) is [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone.

What is the SMILES notation for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?

The canonical SMILES for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone is O=C(c1ncc(-c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)s1)N1CCNCC1.

What is the InChIKey of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?

The InChIKey is ZHHXZBASFONLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7OS/c33-25(31-8-6-26-7-9-31)24-29-14-22(34-24)18-10-20-21(13-28-23(20)27-11-18)19-12-30-32(16-19)15-17-4-2-1-3-5-17/h1-5,10-14,16,26H,6-9,15H2,(H,27,28).

What are the key properties of [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone?

[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone has a molecular weight of 469.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 90028656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).