ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone

C48H51N11O5S — CID 158036296

About ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone

ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158036296) has the molecular formula C48H51N11O5S and a molecular weight of 894.08 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 158036296
• Molecular Formula: C48H51N11O5S
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.38
• IUPAC Name: ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC#CC1=C(c2cnn(C)c2)Cc2nccc(N3CCN(C(C)=O)CC3)c21.CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OCC)CC3)c12
• InChI: InChI=1S/C27H28N6O4S.C21H23N5O/c1-4-9-22-24-23(31-14-16-32(17-15-31)27(34)37-5-2)12-13-28-26(24)33(25(22)20-18-29-30(3)19-20)38(35,36)21-10-7-6-8-11-21;1-4-5-17-18(16-13-23-24(3)14-16)12-19-21(17)20(6-7-22-19)26-10-8-25(9-11-26)15(2)27/h6-8,10-13,18-19H,5,14-17H2,1-3H3;6-7,13-14H,8-12H2,1-3H3
• InChIKey: FHUBXZIRLSJXNR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 156.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone (CID 158036296) is ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone is CC#CC1=C(c2cnn(C)c2)Cc2nccc(N3CCN(C(C)=O)CC3)c21.CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OCC)CC3)c12.

What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is FHUBXZIRLSJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S.C21H23N5O/c1-4-9-22-24-23(31-14-16-32(17-15-31)27(34)37-5-2)12-13-28-26(24)33(25(22)20-18-29-30(3)19-20)38(35,36)21-10-7-6-8-11-21;1-4-5-17-18(16-13-23-24(3)14-16)12-19-21(17)20(6-7-22-19)26-10-8-25(9-11-26)15(2)27/h6-8,10-13,18-19H,5,14-17H2,1-3H3;6-7,13-14H,8-12H2,1-3H3.

What are the key properties of ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone?

ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 894.08 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate;1-[4-[6-(1-methylpyrazol-4-yl)-5-prop-1-ynyl-7H-cyclopenta[b]pyridin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158036296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).