(3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol

C83H91ClF2N18O14 — CID 157401211

About (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol

(3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol (PubChem CID 157401211) has the molecular formula C83H91ClF2N18O14 and a molecular weight of 1638.20 g/mol. Its IUPAC name is (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol
• PubChem CID: 157401211
• Molecular Formula: C83H91ClF2N18O14
• Molecular Weight: 1638.20 g/mol
• Exact Mass: 1636.66
• IUPAC Name: (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CO[C@@H]1CN(c2ccn(Cc3ccccc3)n2)C[C@@H]1O.CO[C@@H]1CN(c2ccn[nH]2)C[C@@H]1O.CO[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@H]1O.O[C@@H]1CN(c2ccn(Cc3ccccc3)n2)C[C@@H]1O
• InChI: InChI=1S/C27H27FN6O5.C19H15ClFN3O3.C15H19N3O2.C14H17N3O2.C8H13N3O2/c1-27(2,3)39-26(37)33-12-18-24(25(33)36)19(10-17(30-18)23-15(11-29)6-5-7-16(23)28)34-9-8-22(31-34)32-13-20(35)21(14-32)38-4;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-20-14-11-17(10-13(14)19)15-7-8-18(16-15)9-12-5-3-2-4-6-12;18-12-9-16(10-13(12)19)14-6-7-17(15-14)8-11-4-2-1-3-5-11;1-13-7-5-11(4-6(7)12)8-2-3-9-10-8/h5-10,20-21,35H,12-14H2,1-4H3;4-7H,9H2,1-3H3;2-8,13-14,19H,9-11H2,1H3;1-7,12-13,18-19H,8-10H2;2-3,6-7,12H,4-5H2,1H3,(H,9,10)/t20-,21+;;13-,14+;12-,13+;6-,7+/m1.0.0/s1
• InChIKey: BNELMNAXGBNQPT-FGUZPKQDSA-N
• XLogP: 8.54
• TPSA: 390.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.20
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol (CID 157401211) is (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CO[C@@H]1CN(c2ccn(Cc3ccccc3)n2)C[C@@H]1O.CO[C@@H]1CN(c2ccn[nH]2)C[C@@H]1O.CO[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@H]1O.O[C@@H]1CN(c2ccn(Cc3ccccc3)n2)C[C@@H]1O.

What is the InChIKey of (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol?

The InChIKey is BNELMNAXGBNQPT-FGUZPKQDSA-N. The full InChI is InChI=1S/C27H27FN6O5.C19H15ClFN3O3.C15H19N3O2.C14H17N3O2.C8H13N3O2/c1-27(2,3)39-26(37)33-12-18-24(25(33)36)19(10-17(30-18)23-15(11-29)6-5-7-16(23)28)34-9-8-22(31-34)32-13-20(35)21(14-32)38-4;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;1-20-14-11-17(10-13(14)19)15-7-8-18(16-15)9-12-5-3-2-4-6-12;18-12-9-16(10-13(12)19)14-6-7-17(15-14)8-11-4-2-1-3-5-11;1-13-7-5-11(4-6(7)12)8-2-3-9-10-8/h5-10,20-21,35H,12-14H2,1-4H3;4-7H,9H2,1-3H3;2-8,13-14,19H,9-11H2,1H3;1-7,12-13,18-19H,8-10H2;2-3,6-7,12H,4-5H2,1H3,(H,9,10)/t20-,21+;;13-,14+;12-,13+;6-,7+/m1.0.0/s1.

What are the key properties of (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol?

(3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol has a molecular weight of 1638.20 g/mol, XLogP of 8.54, 14 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-(1-benzylpyrazol-3-yl)-4-methoxypyrrolidin-3-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)pyrrolidine-3,4-diol;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S,4R)-4-methoxy-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 157401211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).