[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C28H29Cl2N5O3S — CID 170129091

About [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 170129091) has the molecular formula C28H29Cl2N5O3S and a molecular weight of 586.55 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 170129091
• Molecular Formula: C28H29Cl2N5O3S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.14
• IUPAC Name: [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
• SMILES: O=S1(=O)CCC(Nc2cc(N3CCCC3CO)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
• InChI: InChI=1S/C28H29Cl2N5O3S/c29-19-9-7-18(8-10-19)26-27(22-5-1-2-6-23(22)30)33-35-25(31-20-11-14-39(37,38)15-12-20)16-24(32-28(26)35)34-13-3-4-21(34)17-36/h1-2,5-10,16,20-21,31,36H,3-4,11-15,17H2
• InChIKey: DBIRGXAFZJONFE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 170129091) is [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is O=S1(=O)CCC(Nc2cc(N3CCCC3CO)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1.

What is the InChIKey of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

The InChIKey is DBIRGXAFZJONFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3S/c29-19-9-7-18(8-10-19)26-27(22-5-1-2-6-23(22)30)33-35-25(31-20-11-14-39(37,38)15-12-20)16-24(32-28(26)35)34-13-3-4-21(34)17-36/h1-2,5-10,16,20-21,31,36H,3-4,11-15,17H2.

What are the key properties of [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?

[1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 586.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-[(1,1-dioxothian-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 170129091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).