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

C18H17ClN4O4 — CID 50966614

IUPACmethyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cn[nH]c2-c2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H17ClN4O4/c1-23-16(24)11-12(17(23)25)15(18(26)27-2)21-14(11)10-7-20-22-13(10)8-3-5-9(19)6-4-8/h3-7,11-12,14-15,21H,1-2H3,(H,20,22)/t11-,12+,14-,15-/m1/s1
InChIKeyGXMHRBURMIDMTR-AYRXBEOTSA-N
MW388.81 g/mol
LogP1.15
Rot. Bonds3

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

methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50966614) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50966614
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2cn[nH]c2-c2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C18H17ClN4O4/c1-23-16(24)11-12(17(23)25)15(18(26)27-2)21-14(11)10-7-20-22-13(10)8-3-5-9(19)6-4-8/h3-7,11-12,14-15,21H,1-2H3,(H,20,22)/t11-,12+,14-,15-/m1/s1
InChIKeyGXMHRBURMIDMTR-AYRXBEOTSA-N
XLogP1.15
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[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)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50966614) is methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@@H]1N[C@H](c2cn[nH]c2-c2ccc(Cl)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is GXMHRBURMIDMTR-AYRXBEOTSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-23-16(24)11-12(17(23)25)15(18(26)27-2)21-14(11)10-7-20-22-13(10)8-3-5-9(19)6-4-8/h3-7,11-12,14-15,21H,1-2H3,(H,20,22)/t11-,12+,14-,15-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-5-methyl-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50966614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).