methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C25H23ClN4O4 — CID 139061607

IUPACmethyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21
InChIInChI=1S/C25H23ClN4O4/c1-14-18(13-29(28-14)16-7-5-4-6-8-16)21-19-20(25(2,27-21)24(33)34-3)23(32)30(22(19)31)17-11-9-15(26)10-12-17/h4-13,19-21,27H,1-3H3/t19-,20-,21-,25-/m1/s1
InChIKeyIMHWBKVFKLGFJI-QTDDQOEGSA-N
MW478.94 g/mol
LogP3.22
Rot. Bonds4

About methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 139061607) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID139061607
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21
InChIInChI=1S/C25H23ClN4O4/c1-14-18(13-29(28-14)16-7-5-4-6-8-16)21-19-20(25(2,27-21)24(33)34-3)23(32)30(22(19)31)17-11-9-15(26)10-12-17/h4-13,19-21,27H,1-3H3/t19-,20-,21-,25-/m1/s1
InChIKeyIMHWBKVFKLGFJI-QTDDQOEGSA-N
XLogP3.22
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 139061607) is methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is IMHWBKVFKLGFJI-QTDDQOEGSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c1-14-18(13-29(28-14)16-7-5-4-6-8-16)21-19-20(25(2,27-21)24(33)34-3)23(32)30(22(19)31)17-11-9-15(26)10-12-17/h4-13,19-21,27H,1-3H3/t19-,20-,21-,25-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 478.94 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 139061607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).