1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C51H52N12O6S2 — CID 158784646

About 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 158784646) has the molecular formula C51H52N12O6S2 and a molecular weight of 993.19 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158784646
• Molecular Formula: C51H52N12O6S2
• Molecular Weight: 993.19 g/mol
• Exact Mass: 992.36
• IUPAC Name: 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OCC)CC3)c12.CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCNCC3)c12
• InChI: InChI=1S/C27H28N6O4S.C24H24N6O2S/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;1-3-7-20-22-21(29-14-12-25-13-15-29)10-11-26-24(22)30(23(20)18-16-27-28(2)17-18)33(31,32)19-8-5-4-6-9-19/h6-8,10-13,18-19H,5,14-17H2,1-3H3;4-6,8-11,16-17,25H,12-15H2,1-2H3
• InChIKey: IRNFDGNFQSTMNU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 187.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.19
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 158784646) is 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCN(C(=O)OCC)CC3)c12.CC#Cc1c(-c2cnn(C)c2)n(S(=O)(=O)c2ccccc2)c2nccc(N3CCNCC3)c12.

What is the InChIKey of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is IRNFDGNFQSTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S.C24H24N6O2S/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;1-3-7-20-22-21(29-14-12-25-13-15-29)10-11-26-24(22)30(23(20)18-16-27-28(2)17-18)33(31,32)19-8-5-4-6-9-19/h6-8,10-13,18-19H,5,14-17H2,1-3H3;4-6,8-11,16-17,25H,12-15H2,1-2H3.

What are the key properties of 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 993.19 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-yl-3-prop-1-ynylpyrrolo[2,3-b]pyridine;ethyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-3-prop-1-ynylpyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158784646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).