benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate

C116H149F6IN18O18 — CID 158235274

About benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate

benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate (PubChem CID 158235274) has the molecular formula C116H149F6IN18O18 and a molecular weight of 2324.47 g/mol. Its IUPAC name is benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

• Compound Name: benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate
• PubChem CID: 158235274
• Molecular Formula: C116H149F6IN18O18
• Molecular Weight: 2324.47 g/mol
• Exact Mass: 2323.02
• IUPAC Name: benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate
• SMILES: C.C.C.C.CCc1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C.Cc1cccc(C)c1CC(=O)C(=O)O.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C24H23F3N4O3.C21H28N4O4.C16H20N4O2.C14H9F3O2.C14H23N3O2.C12H18IN3O2.C11H12O3.4CH4/c1-15-12-31-21(13-30(15)22(32)10-17-8-18(25)23(27)19(26)9-17)20(11-28-31)29(2)24(33)34-14-16-6-4-3-5-7-16;1-15-12-25-18(13-24(15)20(27)29-21(2,3)4)17(11-22-25)23(5)19(26)28-14-16-9-7-6-8-10-16;1-12-10-20-15(8-17-12)14(9-18-20)19(2)16(21)22-11-13-6-4-3-5-7-13;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;1-6-11-7-15-17-8-10(2)16(9-12(11)17)13(18)19-14(3,4)5;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-7-4-3-5-8(2)9(7)6-10(12)11(13)14;;;;/h3-9,11,15H,10,12-14H2,1-2H3;6-11,15H,12-14H2,1-5H3;3-7,9,12,17H,8,10-11H2,1-2H3;1-7H,8H2;7,10H,6,8-9H2,1-5H3;5,8H,6-7H2,1-4H3;3-5H,6H2,1-2H3,(H,13,14);4*1H4/t2*15-;12-;;10-;8-;;;;;/m000.00...../s1
• InChIKey: GEWQPECJHYJXJU-CFGXFDQVSA-N
• XLogP: 22.50
• TPSA: 379.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.47
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The IUPAC name of benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate (CID 158235274) is benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate.

What is the SMILES notation for benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The canonical SMILES for benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate is C.C.C.C.CCc1cnn2c1CN(C(=O)OC(C)(C)C)[C@@H](C)C2.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N(C)C(=O)OCc3ccccc3)c2CN1C(=O)OC(C)(C)C.Cc1cccc(C)c1CC(=O)C(=O)O.O=C(Cc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate?

The InChIKey is GEWQPECJHYJXJU-CFGXFDQVSA-N. The full InChI is InChI=1S/C24H23F3N4O3.C21H28N4O4.C16H20N4O2.C14H9F3O2.C14H23N3O2.C12H18IN3O2.C11H12O3.4CH4/c1-15-12-31-21(13-30(15)22(32)10-17-8-18(25)23(27)19(26)9-17)20(11-28-31)29(2)24(33)34-14-16-6-4-3-5-7-16;1-15-12-25-18(13-24(15)20(27)29-21(2,3)4)17(11-22-25)23(5)19(26)28-14-16-9-7-6-8-10-16;1-12-10-20-15(8-17-12)14(9-18-20)19(2)16(21)22-11-13-6-4-3-5-7-13;15-11-6-9(7-12(16)14(11)17)8-13(18)19-10-4-2-1-3-5-10;1-6-11-7-15-17-8-10(2)16(9-12(11)17)13(18)19-14(3,4)5;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;1-7-4-3-5-8(2)9(7)6-10(12)11(13)14;;;;/h3-9,11,15H,10,12-14H2,1-2H3;6-11,15H,12-14H2,1-5H3;3-7,9,12,17H,8,10-11H2,1-2H3;1-7H,8H2;7,10H,6,8-9H2,1-5H3;5,8H,6-7H2,1-4H3;3-5H,6H2,1-2H3,(H,13,14);4*1H4/t2*15-;12-;;10-;8-;;;;;/m000.00...../s1.

What are the key properties of benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate?

benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 2324.47 g/mol, XLogP of 22.50, 18 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-methyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]carbamate;benzyl N-methyl-N-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]carbamate;tert-butyl (6S)-3-ethyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[methyl(phenylmethoxycarbonyl)amino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;3-(2,6-dimethylphenyl)-2-oxopropanoic acid;methane;phenyl 2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 158235274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).