3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C84H89N17O16 — CID 167600835

About 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 167600835) has the molecular formula C84H89N17O16 and a molecular weight of 1592.74 g/mol. Its IUPAC name is 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• PubChem CID: 167600835
• Molecular Formula: C84H89N17O16
• Molecular Weight: 1592.74 g/mol
• Exact Mass: 1591.67
• IUPAC Name: 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(C(=O)O)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(C(=O)OCc3ccccc3)c2C1.O=C(O)c1cnn2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.O=C(OCc1ccccc1)c1cnn2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.O=C(OCc1ccccc1)c1cnn2c1CNCC2
• InChI: InChI=1S/C23H20N4O3.C19H23N3O4.C16H14N4O3.C14H15N3O2.C12H17N3O4/c28-22(20-12-17-8-4-5-9-19(17)25-20)26-10-11-27-21(14-26)18(13-24-27)23(29)30-15-16-6-2-1-3-7-16;1-19(2,3)26-18(24)21-9-10-22-16(12-21)15(11-20-22)17(23)25-13-14-7-5-4-6-8-14;21-15(13-7-10-3-1-2-4-12(10)18-13)19-5-6-20-14(9-19)11(8-17-20)16(22)23;18-14(19-10-11-4-2-1-3-5-11)12-8-16-17-7-6-15-9-13(12)17;1-12(2,3)19-11(18)14-4-5-15-9(7-14)8(6-13-15)10(16)17/h1-9,12-13,25H,10-11,14-15H2;4-8,11H,9-10,12-13H2,1-3H3;1-4,7-8,18H,5-6,9H2,(H,22,23);1-5,8,15H,6-7,9-10H2;6H,4-5,7H2,1-3H3,(H,16,17)
• InChIKey: JSFAMQJPVTZQKY-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 385.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.74
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The IUPAC name of 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 167600835) is 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

What is the SMILES notation for 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The canonical SMILES for 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCn2ncc(C(=O)O)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(C(=O)OCc3ccccc3)c2C1.O=C(O)c1cnn2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.O=C(OCc1ccccc1)c1cnn2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2.O=C(OCc1ccccc1)c1cnn2c1CNCC2.

What is the InChIKey of 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

The InChIKey is JSFAMQJPVTZQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3.C19H23N3O4.C16H14N4O3.C14H15N3O2.C12H17N3O4/c28-22(20-12-17-8-4-5-9-19(17)25-20)26-10-11-27-21(14-26)18(13-24-27)23(29)30-15-16-6-2-1-3-7-16;1-19(2,3)26-18(24)21-9-10-22-16(12-21)15(11-20-22)17(23)25-13-14-7-5-4-6-8-14;21-15(13-7-10-3-1-2-4-12(10)18-13)19-5-6-20-14(9-19)11(8-17-20)16(22)23;18-14(19-10-11-4-2-1-3-5-11)12-8-16-17-7-6-15-9-13(12)17;1-12(2,3)19-11(18)14-4-5-15-9(7-14)8(6-13-15)10(16)17/h1-9,12-13,25H,10-11,14-15H2;4-8,11H,9-10,12-13H2,1-3H3;1-4,7-8,18H,5-6,9H2,(H,22,23);1-5,8,15H,6-7,9-10H2;6H,4-5,7H2,1-3H3,(H,16,17).

What are the key properties of 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?

3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 1592.74 g/mol, XLogP of 10.76, 13 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-benzyl 5-O-tert-butyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;benzyl 5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;benzyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;5-(1H-indole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 167600835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).