tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

C66H81F6IN14O13 — CID 159436948

About tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 159436948) has the molecular formula C66H81F6IN14O13 and a molecular weight of 1519.35 g/mol. Its IUPAC name is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 159436948
• Molecular Formula: C66H81F6IN14O13
• Molecular Weight: 1519.35 g/mol
• Exact Mass: 1518.51
• IUPAC Name: tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CC1CN(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C(=O)CO1.CC1CN(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C(=O)CO1.CC1CNC(=O)CO1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C19H20F3N5O3.C17H26N4O4.C13H8F3NO2.C12H18IN3O2.C5H9NO2/c1-10-6-27-16(15(5-23-27)26-7-11(2)30-9-17(26)28)8-25(10)19(29)24-12-3-13(20)18(22)14(21)4-12;1-11-7-21-14(9-19(11)16(23)25-17(3,4)5)13(6-18-21)20-8-12(2)24-10-15(20)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-4-2-6-5(7)3-8-4/h3-5,10-11H,6-9H2,1-2H3,(H,24,29);6,11-12H,7-10H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;4H,2-3H2,1H3,(H,6,7)/t10-,11?;11-,12?;;8-;/m00.0./s1
• InChIKey: LRRSBKKXUDETBV-OOWFTGARSA-N
• XLogP: 10.13
• TPSA: 280.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.35
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 159436948) is tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is CC1CN(c2cnn3c2CN(C(=O)Nc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C(=O)CO1.CC1CN(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C(=O)CO1.CC1CNC(=O)CO1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is LRRSBKKXUDETBV-OOWFTGARSA-N. The full InChI is InChI=1S/C19H20F3N5O3.C17H26N4O4.C13H8F3NO2.C12H18IN3O2.C5H9NO2/c1-10-6-27-16(15(5-23-27)26-7-11(2)30-9-17(26)28)8-25(10)19(29)24-12-3-13(20)18(22)14(21)4-12;1-11-7-21-14(9-19(11)16(23)25-17(3,4)5)13(6-18-21)20-8-12(2)24-10-15(20)22;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-4-2-6-5(7)3-8-4/h3-5,10-11H,6-9H2,1-2H3,(H,24,29);6,11-12H,7-10H2,1-5H3;1-7H,(H,17,18);5,8H,6-7H2,1-4H3;4H,2-3H2,1H3,(H,6,7)/t10-,11?;11-,12?;;8-;/m00.0./s1.

What are the key properties of tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate?

tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 1519.35 g/mol, XLogP of 10.13, 5 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-(2-methyl-5-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;6-methylmorpholin-3-one;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 159436948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).