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

C142H134Cl2N28O7S — CID 159432065

About 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one) (PubChem CID 159432065) has the molecular formula C142H134Cl2N28O7S and a molecular weight of 2447.80 g/mol. Its IUPAC name is 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one)
• PubChem CID: 159432065
• Molecular Formula: C142H134Cl2N28O7S
• Molecular Weight: 2447.80 g/mol
• Exact Mass: 2445.01
• IUPAC Name: 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one)
• SMILES: COC(c1c(C)nn(-c2ccccc2)c1Cl)c1c[nH]c2ncccc12.Cc1nn(-c2ccccc2)c(Cl)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.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/2C22H22N4O.C21H20N4O.C20H20N4O2S.C20H18N4O.C19H17ClN4O.C18H15ClN4/c2*1-15-20(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;1-12-16(18(20)24(23-12)13-7-4-3-5-8-13)17(25-2)15-11-22-19-14(15)9-6-10-21-19;1-12-16(10-13-11-21-18-15(13)8-5-9-20-18)17(19)23(22-12)14-6-3-2-4-7-14/h2*3-9,12,14H,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);3-11,17H,1-2H3,(H,21,22);2-9,11H,10H2,1H3,(H,20,21)
• InChIKey: LRCJTGDWLKKWDR-UHFFFAOYSA-N
• XLogP: 28.08
• TPSA: 437.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.80
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one) (CID 159432065) is 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one) is COC(c1c(C)nn(-c2ccccc2)c1Cl)c1c[nH]c2ncccc12.Cc1nn(-c2ccccc2)c(Cl)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one)?

The InChIKey is LRCJTGDWLKKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N4O.C21H20N4O.C20H20N4O2S.C20H18N4O.C19H17ClN4O.C18H15ClN4/c2*1-15-20(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;1-12-16(18(20)24(23-12)13-7-4-3-5-8-13)17(25-2)15-11-22-19-14(15)9-6-10-21-19;1-12-16(10-13-11-21-18-15(13)8-5-9-20-18)17(19)23(22-12)14-6-3-2-4-7-14/h2*3-9,12,14H,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);3-11,17H,1-2H3,(H,21,22);2-9,11H,10H2,1H3,(H,20,21).

What are the key properties of 3-[(1-benzylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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 2447.80 g/mol, XLogP of 28.08, 29 rotatable bonds, 7 hydrogen bond donors, and 28 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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine;3-[(5-chloro-3-methyl-1-phenylpyrazol-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]-2-phenylethanone;[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-phenylmethanone;bis(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 159432065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).