tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

C38H52N8O10 — CID 159573856

About tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid

tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 159573856) has the molecular formula C38H52N8O10 and a molecular weight of 780.88 g/mol. Its IUPAC name is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 159573856
• Molecular Formula: C38H52N8O10
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.38
• IUPAC Name: tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC
• InChI: InChI=1S/C20H28N4O5.C18H24N4O5/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14;1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25);5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25)/t13-,14?,20-;11-,12?,18-/m11/s1
• InChIKey: MIDRCPJJYICDRU-CKIYMFMPSA-N
• XLogP: 3.26
• TPSA: 238.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 159573856) is tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(=O)OC(C)(C)C)Cc2cn[nH]c21)C(=O)OCC.

What is the InChIKey of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is MIDRCPJJYICDRU-CKIYMFMPSA-N. The full InChI is InChI=1S/C20H28N4O5.C18H24N4O5/c1-6-13-8-20(13,17(26)28-7-2)22-16(25)14-11-24(18(27)29-19(3,4)5)10-12-9-21-23-15(12)14;1-5-11-6-18(11,15(24)25)20-14(23)12-9-22(16(26)27-17(2,3)4)8-10-7-19-21-13(10)12/h6,9,13-14H,1,7-8,10-11H2,2-5H3,(H,21,23)(H,22,25);5,7,11-12H,1,6,8-9H2,2-4H3,(H,19,21)(H,20,23)(H,24,25)/t13-,14?,20-;11-,12?,18-/m11/s1.

What are the key properties of tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid?

tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 780.88 g/mol, XLogP of 3.26, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate;trans-(1R,2S)-2-ethenyl-1-[[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-7-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).