1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

C23H27Cl2N5O3 — CID 165381945

About 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone

1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (PubChem CID 165381945) has the molecular formula C23H27Cl2N5O3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• PubChem CID: 165381945
• Molecular Formula: C23H27Cl2N5O3
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.15
• IUPAC Name: 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccn[nH]2)[C@@H]2COC[C@H](N3CCCC3)[C@H]21
• InChI: InChI=1S/C23H27Cl2N5O3/c24-16-4-3-15(11-17(16)25)12-21(31)30-10-9-29(23(32)18-5-6-26-27-18)20-14-33-13-19(22(20)30)28-7-1-2-8-28/h3-6,11,19-20,22H,1-2,7-10,12-14H2,(H,26,27)/t19-,20+,22+/m0/s1
• InChIKey: GGKVXYYSQOOMKP-TUNNFDKTSA-N
• XLogP: 2.48
• TPSA: 81.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone (CID 165381945) is 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone.

What is the SMILES notation for 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccn[nH]2)[C@@H]2COC[C@H](N3CCCC3)[C@H]21.

What is the InChIKey of 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

The InChIKey is GGKVXYYSQOOMKP-TUNNFDKTSA-N. The full InChI is InChI=1S/C23H27Cl2N5O3/c24-16-4-3-15(11-17(16)25)12-21(31)30-10-9-29(23(32)18-5-6-26-27-18)20-14-33-13-19(22(20)30)28-7-1-2-8-28/h3-6,11,19-20,22H,1-2,7-10,12-14H2,(H,26,27)/t19-,20+,22+/m0/s1.

What are the key properties of 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone?

1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone has a molecular weight of 492.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8R,8aR)-4-(1H-pyrazole-5-carbonyl)-8-pyrrolidin-1-yl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-1-yl]-2-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 165381945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).