(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H19FN4O2 — CID 124818081

IUPAC(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(C(=O)N2C[C@@H]3CN(Cc4cccc(F)c4)C(=O)[C@@H]3C2)cn1
InChIInChI=1S/C18H19FN4O2/c1-21-8-13(6-20-21)17(24)23-10-14-9-22(18(25)16(14)11-23)7-12-3-2-4-15(19)5-12/h2-6,8,14,16H,7,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyMWEFXKNPRDTXQB-GOEBONIOSA-N
MW342.37 g/mol
LogP1.29
Rot. Bonds3

About (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124818081) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124818081
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(C(=O)N2C[C@@H]3CN(Cc4cccc(F)c4)C(=O)[C@@H]3C2)cn1
InChIInChI=1S/C18H19FN4O2/c1-21-8-13(6-20-21)17(24)23-10-14-9-22(18(25)16(14)11-23)7-12-3-2-4-15(19)5-12/h2-6,8,14,16H,7,9-11H2,1H3/t14-,16+/m0/s1
InChIKeyMWEFXKNPRDTXQB-GOEBONIOSA-N
XLogP1.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(cyclobutanecarbonyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124806571
(3aS,6aS)-2-(1-methylpyrazole-4-carbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124816169
(3aS,6aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835135
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500
2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679928
(3aS,6aR)-5-[(4-methoxyphenyl)methyl]-2-(pyridazine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 125206087
5-[2-(dimethylamino)ethyl]-2-[2-(3-fluorophenyl)acetyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869986
[(2R)-2-[8-[(3-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 92622098
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
(3aS,7aS)-2-(pyridazine-4-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403076
(3-hydroxyazetidin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 63105085
N-[(3R)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
CID 42526825

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124818081) is (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cn1cc(C(=O)N2C[C@@H]3CN(Cc4cccc(F)c4)C(=O)[C@@H]3C2)cn1.
What is the InChIKey of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is MWEFXKNPRDTXQB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-21-8-13(6-20-21)17(24)23-10-14-9-22(18(25)16(14)11-23)7-12-3-2-4-15(19)5-12/h2-6,8,14,16H,7,9-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 342.37 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124818081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).