3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

C119H126N24O8S2 — CID 159151628

About 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 159151628) has the molecular formula C119H126N24O8S2 and a molecular weight of 2084.61 g/mol. Its IUPAC name is 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
• PubChem CID: 159151628
• Molecular Formula: C119H126N24O8S2
• Molecular Weight: 2084.61 g/mol
• Exact Mass: 2082.96
• IUPAC Name: 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
• SMILES: CCCCCC(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.CCCCS(=O)(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)Cc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)c2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(S(=O)(=O)Cc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12
• InChI: InChI=1S/C22H22N4O.C21H20N4O.C20H20N4O2S.C20H18N4O.C19H24N4O.C17H22N4O2S/c1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-14-19(12-17-13-23-21-18(17)9-6-10-22-21)15(2)25(24-14)20(26)11-16-7-4-3-5-8-16;1-14-19(11-17-12-22-20-18(17)9-6-10-21-20)15(2)24(23-14)27(25,26)13-16-7-4-3-5-8-16;1-13-18(11-16-12-22-19-17(16)9-6-10-21-19)14(2)24(23-13)20(25)15-7-4-3-5-8-15;1-4-5-6-9-18(24)23-14(3)17(13(2)22-23)11-15-12-21-19-16(15)8-7-10-20-19;1-4-5-9-24(22,23)21-13(3)16(12(2)20-21)10-14-11-19-17-15(14)7-6-8-18-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);3-10,13H,11-12H2,1-2H3,(H,22,23);3-10,12H,11,13H2,1-2H3,(H,21,22);3-10,12H,11H2,1-2H3,(H,21,22);7-8,10,12H,4-6,9,11H2,1-3H3,(H,20,21);6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
• InChIKey: KJJGFTITMRROEI-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 415.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2084.61
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The IUPAC name of 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (CID 159151628) is 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is CCCCCC(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.CCCCS(=O)(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)Cc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)c2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(S(=O)(=O)Cc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.

What is the InChIKey of 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The InChIKey is KJJGFTITMRROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.C21H20N4O.C20H20N4O2S.C20H18N4O.C19H24N4O.C17H22N4O2S/c1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-14-19(12-17-13-23-21-18(17)9-6-10-22-21)15(2)25(24-14)20(26)11-16-7-4-3-5-8-16;1-14-19(11-17-12-22-20-18(17)9-6-10-21-20)15(2)24(23-14)27(25,26)13-16-7-4-3-5-8-16;1-13-18(11-16-12-22-19-17(16)9-6-10-21-19)14(2)24(23-13)20(25)15-7-4-3-5-8-15;1-4-5-6-9-18(24)23-14(3)17(13(2)22-23)11-15-12-21-19-16(15)8-7-10-20-19;1-4-5-9-24(22,23)21-13(3)16(12(2)20-21)10-14-11-19-17-15(14)7-6-8-18-17/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);3-10,13H,11-12H2,1-2H3,(H,22,23);3-10,12H,11,13H2,1-2H3,(H,21,22);3-10,12H,11H2,1-2H3,(H,21,22);7-8,10,12H,4-6,9,11H2,1-3H3,(H,20,21);6-8,11H,4-5,9-10H2,1-3H3,(H,18,19).

What are the key properties of 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 2084.61 g/mol, XLogP of 22.22, 29 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]hexan-1-one;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 159151628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).