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

C20H22N4O4 — CID 133120126

IUPACmethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@@H](c2cnn(-c3ccccc3)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-10-21-24(11-12)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyZDHFIIKVACGUKQ-ULMVMLMRSA-N
MW382.42 g/mol
LogP1.07
Rot. Bonds4

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

methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133120126) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133120126
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@@H](c2cnn(-c3ccccc3)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-10-21-24(11-12)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1
InChIKeyZDHFIIKVACGUKQ-ULMVMLMRSA-N
XLogP1.07
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(4-pyridin-2-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133115957
methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133111503
methyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1-pyridin-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133130197
methyl (1S,3S,3aS,6aS)-3-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320556
ethyl (1R,3S,3aS,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400346
methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415
methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
methyl (1R,3R,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400546
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401423

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133120126) is methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC[C@]1(C(=O)OC)N[C@@H](c2cnn(-c3ccccc3)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is ZDHFIIKVACGUKQ-ULMVMLMRSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-10-21-24(11-12)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133120126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).