(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C19H14FN3O4 — CID 7421657

IUPAC(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2C(C(=O)c3ccc(F)cc3)=NN[C@@H]2C1=O
InChIInChI=1S/C19H14FN3O4/c1-27-13-5-3-2-4-12(13)23-18(25)14-15(21-22-16(14)19(23)26)17(24)10-6-8-11(20)9-7-10/h2-9,14,16,22H,1H3/t14-,16+/m1/s1
InChIKeyLFDVKZGTDCDSIB-ZBFHGGJFSA-N
MW367.34 g/mol
LogP1.53
Rot. Bonds4

About (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 7421657) has the molecular formula C19H14FN3O4 and a molecular weight of 367.34 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID7421657
Molecular FormulaC19H14FN3O4
Molecular Weight367.34 g/mol
Exact Mass367.10
IUPAC Name(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2C(C(=O)c3ccc(F)cc3)=NN[C@@H]2C1=O
InChIInChI=1S/C19H14FN3O4/c1-27-13-5-3-2-4-12(13)23-18(25)14-15(21-22-16(14)19(23)26)17(24)10-6-8-11(20)9-7-10/h2-9,14,16,22H,1H3/t14-,16+/m1/s1
InChIKeyLFDVKZGTDCDSIB-ZBFHGGJFSA-N
XLogP1.53
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
methyl (3aR,6aR)-5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6550126
methyl 5-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112896
methyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120160
ethyl (3aS,6aS)-5-(5-chloro-2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258888
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
methyl (3aR,6aR)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 745216
methyl (3aR,6aS)-5-(5-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 805288
ethyl (3aS,6aR)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1418190
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056052
ethyl (3aS,6aS)-1,5-bis(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1418191
methyl (3aR,6aS)-1-(2-chlorophenyl)-5-(2-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7167313

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 7421657) is (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccccc1N1C(=O)[C@@H]2C(C(=O)c3ccc(F)cc3)=NN[C@@H]2C1=O.
What is the InChIKey of (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is LFDVKZGTDCDSIB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H14FN3O4/c1-27-13-5-3-2-4-12(13)23-18(25)14-15(21-22-16(14)19(23)26)17(24)10-6-8-11(20)9-7-10/h2-9,14,16,22H,1H3/t14-,16+/m1/s1.
What are the key properties of (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 367.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(4-fluorobenzoyl)-5-(2-methoxyphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 7421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).