methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

About methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 6542377) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Name	methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID	6542377
Molecular Formula	C13H10FN3O4
Molecular Weight	291.24 g/mol
Exact Mass	291.07
IUPAC Name	methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILES	COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12
InChI	InChI=1S/C13H10FN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-5-3-2-4-6(7)14/h2-5,8-9,15H,1H3/t8-,9-/m1/s1
InChIKey	UZXHCDQZRFNILM-RKDXNWHRSA-N
XLogP	-0.18
TPSA	88.07 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.24
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The IUPAC name of methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 6542377) is methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

What is the SMILES notation for methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The canonical SMILES for methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12.

What is the InChIKey of methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

The InChIKey is UZXHCDQZRFNILM-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H10FN3O4/c1-21-13(20)10-8-9(15-16-10)12(19)17(11(8)18)7-5-3-2-4-6(7)14/h2-5,8-9,15H,1H3/t8-,9-/m1/s1.

What are the key properties of methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?

methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 291.24 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 6542377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).