4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

C44H58N10O6S2 — CID 160679446

About 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate

4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (PubChem CID 160679446) has the molecular formula C44H58N10O6S2 and a molecular weight of 887.15 g/mol. Its IUPAC name is 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

Molecular Properties

• Compound Name: 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• PubChem CID: 160679446
• Molecular Formula: C44H58N10O6S2
• Molecular Weight: 887.15 g/mol
• Exact Mass: 886.40
• IUPAC Name: 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
• SMILES: CN(C)C1CCCn2nc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21.CN(C)C1CCCn2nc(S(N)(=O)=O)cc21.N#COc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C22H29N5O3S.C13H13NO.C9H16N4O2S/c1-26(2)18-10-5-11-27-19(18)13-20(24-27)31(29,30)25-22(28)23-21-16-8-3-6-14(16)12-15-7-4-9-17(15)21;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-12(2)7-4-3-5-13-8(7)6-9(11-13)16(10,14)15/h12-13,18H,3-11H2,1-2H3,(H2,23,25,28);7H,1-6H2;6-7H,3-5H2,1-2H3,(H2,10,14,15)
• InChIKey: RNYFYSBHPXGHHK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.15
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The IUPAC name of 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate (CID 160679446) is 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate.

What is the SMILES notation for 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The canonical SMILES for 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is CN(C)C1CCCn2nc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21.CN(C)C1CCCn2nc(S(N)(=O)=O)cc21.N#COc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

The InChIKey is RNYFYSBHPXGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S.C13H13NO.C9H16N4O2S/c1-26(2)18-10-5-11-27-19(18)13-20(24-27)31(29,30)25-22(28)23-21-16-8-3-6-14(16)12-15-7-4-9-17(15)21;14-8-15-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13;1-12(2)7-4-3-5-13-8(7)6-9(11-13)16(10,14)15/h12-13,18H,3-11H2,1-2H3,(H2,23,25,28);7H,1-6H2;6-7H,3-5H2,1-2H3,(H2,10,14,15).

What are the key properties of 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate?

4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate has a molecular weight of 887.15 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-sulfonamide;1-[[4-(dimethylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate is sourced from PubChem (CID 160679446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).