2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)

C103H122N28O18S4 — CID 158845034

About 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)

2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole) (PubChem CID 158845034) has the molecular formula C103H122N28O18S4 and a molecular weight of 2168.55 g/mol. Its IUPAC name is 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole).

Molecular Properties

• Compound Name: 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)
• PubChem CID: 158845034
• Molecular Formula: C103H122N28O18S4
• Molecular Weight: 2168.55 g/mol
• Exact Mass: 2166.84
• IUPAC Name: 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cncc(C)n1
• InChI: InChI=1S/C26H31N7O5S.2C26H31N7O4S.C25H29N7O5S/c1-16-13-27-25(28-14-16)24(38-5)17(2)39(34,35)15-22-29-30-26(19-12-18-8-7-11-32(18)31-19)33(22)23-20(36-3)9-6-10-21(23)37-4;2*1-16-13-27-25(28-14-16)17(2)18(3)38(34,35)15-23-29-30-26(20-12-19-8-7-11-32(19)31-20)33(23)24-21(36-4)9-6-10-22(24)37-5;1-15-10-27-24(28-11-15)23(37-6)17(3)38(33,34)14-21-30-31-25(18-13-26-12-16(2)29-18)32(21)22-19(35-4)8-7-9-20(22)36-5/h6,9-10,12-14,17,24H,7-8,11,15H2,1-5H3;2*6,9-10,12-14,17-18H,7-8,11,15H2,1-5H3;7-13,17,23H,14H2,1-6H3/t17-,24-;2*17-,18-;17-,23-/m0000/s1
• InChIKey: IYSHAHRSWDVWJX-LRWHCKRISA-N
• XLogP: 12.32
• TPSA: 534.06 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 38
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.55
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)?

The IUPAC name of 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole) (CID 158845034) is 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole).

What is the SMILES notation for 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)?

The canonical SMILES for 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole) is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cc2n(n1)CCC2.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1cncc(C)n1.

What is the InChIKey of 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)?

The InChIKey is IYSHAHRSWDVWJX-LRWHCKRISA-N. The full InChI is InChI=1S/C26H31N7O5S.2C26H31N7O4S.C25H29N7O5S/c1-16-13-27-25(28-14-16)24(38-5)17(2)39(34,35)15-22-29-30-26(19-12-18-8-7-11-32(18)31-19)33(22)23-20(36-3)9-6-10-21(23)37-4;2*1-16-13-27-25(28-14-16)17(2)18(3)38(34,35)15-23-29-30-26(20-12-19-8-7-11-32(19)31-20)33(23)24-21(36-4)9-6-10-22(24)37-5;1-15-10-27-24(28-11-15)23(37-6)17(3)38(33,34)14-21-30-31-25(18-13-26-12-16(2)29-18)32(21)22-19(35-4)8-7-9-20(22)36-5/h6,9-10,12-14,17,24H,7-8,11,15H2,1-5H3;2*6,9-10,12-14,17-18H,7-8,11,15H2,1-5H3;7-13,17,23H,14H2,1-6H3/t17-,24-;2*17-,18-;17-,23-/m0000/s1.

What are the key properties of 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole)?

2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole) has a molecular weight of 2168.55 g/mol, XLogP of 12.32, 38 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dimethoxyphenyl)-5-[[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine;bis(2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole) is sourced from PubChem (CID 158845034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).