3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C105H94BrF8N23O20S — CID 158935816

About 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 158935816) has the molecular formula C105H94BrF8N23O20S and a molecular weight of 2263.01 g/mol. Its IUPAC name is 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

• Compound Name: 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole
• PubChem CID: 158935816
• Molecular Formula: C105H94BrF8N23O20S
• Molecular Weight: 2263.01 g/mol
• Exact Mass: 2260.59
• IUPAC Name: 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole
• SMILES: BrC1COC1.CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn(C3COC3)nc2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn[nH]c2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cnn(C3COC3)c2C1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].[2H]SC.c1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H15F2N3O6.2C21H17F2N5O4.C18H13F2N5O3.C10H15N3O2.C6H8N2.C3H5BrO.CH4S/c26-16-11-12-19(20(27)15-16)21-13-14-22(30(33)34)23(28-21)29(24(31)35-17-7-3-1-4-8-17)25(32)36-18-9-5-2-6-10-18;22-13-1-2-15(16(23)5-13)17-3-4-20(28(30)31)18(24-17)6-21(29)26-7-12-8-27(14-10-32-11-14)25-19(12)9-26;22-13-1-2-15(16(23)5-13)17-3-4-19(28(30)31)18(25-17)6-21(29)26-8-12-7-24-27(20(12)9-26)14-10-32-11-14;19-11-1-2-12(13(20)5-11)14-3-4-17(25(27)28)15(22-14)6-18(26)24-8-10-7-21-23-16(10)9-24;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13;1-2-5-4-7-8-6(5)3-1;4-3-1-5-2-3;1-2/h1-15H;1-5,8,14H,6-7,9-11H2;1-5,7,14H,6,8-11H2;1-5,7H,6,8-9H2,(H,21,23);4H,5-6H2,1-3H3,(H,11,12);4H,1-3H2,(H,7,8);3H,1-2H2;2H,1H3/i/hD
• InChIKey: JJQCNHFOTBMLTQ-DYCDLGHISA-N
• XLogP: 18.34
• TPSA: 519.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.01
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole?

The IUPAC name of 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 158935816) is 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

What is the SMILES notation for 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole?

The canonical SMILES for 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole is BrC1COC1.CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn(C3COC3)nc2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn[nH]c2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cnn(C3COC3)c2C1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].[2H]SC.c1n[nH]c2c1CCC2.

What is the InChIKey of 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole?

The InChIKey is JJQCNHFOTBMLTQ-DYCDLGHISA-N. The full InChI is InChI=1S/C25H15F2N3O6.2C21H17F2N5O4.C18H13F2N5O3.C10H15N3O2.C6H8N2.C3H5BrO.CH4S/c26-16-11-12-19(20(27)15-16)21-13-14-22(30(33)34)23(28-21)29(24(31)35-17-7-3-1-4-8-17)25(32)36-18-9-5-2-6-10-18;22-13-1-2-15(16(23)5-13)17-3-4-20(28(30)31)18(24-17)6-21(29)26-7-12-8-27(14-10-32-11-14)25-19(12)9-26;22-13-1-2-15(16(23)5-13)17-3-4-19(28(30)31)18(25-17)6-21(29)26-8-12-7-24-27(20(12)9-26)14-10-32-11-14;19-11-1-2-12(13(20)5-11)14-3-4-17(25(27)28)15(22-14)6-18(26)24-8-10-7-21-23-16(10)9-24;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13;1-2-5-4-7-8-6(5)3-1;4-3-1-5-2-3;1-2/h1-15H;1-5,8,14H,6-7,9-11H2;1-5,7,14H,6,8-11H2;1-5,7H,6,8-9H2,(H,21,23);4H,5-6H2,1-3H3,(H,11,12);4H,1-3H2,(H,7,8);3H,1-2H2;2H,1H3/i/hD.

What are the key properties of 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole?

3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 2263.01 g/mol, XLogP of 18.34, 19 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromooxetane;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;deuteriosulfanylmethane;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]ethanone;phenyl N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 158935816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).