1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C21H25FN4O2 — CID 166623550

IUPAC1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN4O2/c1-13(2)26-11-16(8-23-26)21(28)24-9-17-10-25(14(3)27)20(19(17)12-24)15-5-4-6-18(22)7-15/h4-8,11,13,17,19-20H,9-10,12H2,1-3H3/t17-,19-,20+/m1/s1
InChIKeyTXGBLCIGKUWFJO-RLLQIKCJSA-N
MW384.46 g/mol
LogP2.89
Rot. Bonds3

About 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 166623550) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID166623550
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1C[C@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H25FN4O2/c1-13(2)26-11-16(8-23-26)21(28)24-9-17-10-25(14(3)27)20(19(17)12-24)15-5-4-6-18(22)7-15/h4-8,11,13,17,19-20H,9-10,12H2,1-3H3/t17-,19-,20+/m1/s1
InChIKeyTXGBLCIGKUWFJO-RLLQIKCJSA-N
XLogP2.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aS,4S,6aR)-4-(3-fluorophenyl)-2-(quinoline-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 166618472
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 171712216
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-5-(quinoline-8-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 171389452
[4-(3-hydroxyphenyl)piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70774589
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1,3-thiazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170503272
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-methylfuran-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 170504145
1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 171330084
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70715204
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171388820
[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 133115018
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;formic acid
CID 171708007

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 166623550) is 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(=O)N1C[C@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is TXGBLCIGKUWFJO-RLLQIKCJSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13(2)26-11-16(8-23-26)21(28)24-9-17-10-25(14(3)27)20(19(17)12-24)15-5-4-6-18(22)7-15/h4-8,11,13,17,19-20H,9-10,12H2,1-3H3/t17-,19-,20+/m1/s1.
What are the key properties of 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 384.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6aR)-4-(3-fluorophenyl)-2-(1-propan-2-ylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 166623550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).