methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate

C23H25N3O4 — CID 24774432

IUPACmethyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate
SMILESCOC(=O)[C@H]1CC(C)(C)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C23H25N3O4/c1-23(2)14-17(22(29)30-3)25-21(28)18(24-20(27)16-12-8-5-9-13-16)19(26(23)25)15-10-6-4-7-11-15/h4-13,17-19H,14H2,1-3H3,(H,24,27)/t17-,18-,19-/m1/s1
InChIKeyLROHYQPYSXFKRK-GUDVDZBRSA-N
MW407.47 g/mol
LogP2.31
Rot. Bonds4

About methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate

methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate (PubChem CID 24774432) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate
PubChem CID24774432
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate
SMILESCOC(=O)[C@H]1CC(C)(C)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C23H25N3O4/c1-23(2)14-17(22(29)30-3)25-21(28)18(24-20(27)16-12-8-5-9-13-16)19(26(23)25)15-10-6-4-7-11-15/h4-13,17-19H,14H2,1-3H3,(H,24,27)/t17-,18-,19-/m1/s1
InChIKeyLROHYQPYSXFKRK-GUDVDZBRSA-N
XLogP2.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate with MolForge

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Related Compounds

(2S,4S)-Methyl 1-acetyl-4-(benzamido)pyrrolidine-2-carboxylate
CID 11942810
methyl 2-[[(2R,5R)-1-benzoyl-5-benzyl-2-methyl-2H-pyrrole-5-carbonyl]amino]acetate
CID 5459730
methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 11312695
methyl (1S,3R,3aS,6aR)-1-[[benzoyl(methyl)amino]methyl]-5-benzyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246844
methyl (1S,3R,3aS,6aR)-5-benzyl-3-methyl-1-[[methyl-(4-methylbenzoyl)amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246846
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-fluorobenzoyl)-methylamino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246848
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-tert-butylbenzoyl)-methylamino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246850
methyl (1S,3R,3aS,6aR)-1-[[benzoyl(ethyl)amino]methyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246858
methyl (1S,3R,3aS,6aR)-1-[[benzoyl(ethyl)amino]methyl]-5-benzyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246874
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethyl-(4-methylbenzoyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246876
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[ethyl-(4-fluorobenzoyl)amino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246878
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(4-tert-butylbenzoyl)-ethylamino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 44246880

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate?
The IUPAC name of methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate (CID 24774432) is methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate.
What is the SMILES notation for methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate?
The canonical SMILES for methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate is COC(=O)[C@H]1CC(C)(C)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate?
The InChIKey is LROHYQPYSXFKRK-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2)14-17(22(29)30-3)25-21(28)18(24-20(27)16-12-8-5-9-13-16)19(26(23)25)15-10-6-4-7-11-15/h4-13,17-19H,14H2,1-3H3,(H,24,27)/t17-,18-,19-/m1/s1.
What are the key properties of methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate?
methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,6R)-6-benzamido-3,3-dimethyl-7-oxo-5-phenyl-1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-1-carboxylate is sourced from PubChem (CID 24774432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).