[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

C23H25N5O2 — CID 171386669

IUPAC[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CN(C(=O)c4ccc[nH]4)[C@H](c4ccccc4)[C@H]3C2)nn1C
InChIInChI=1S/C23H25N5O2/c1-15-11-20(25-26(15)2)22(29)27-12-17-13-28(23(30)19-9-6-10-24-19)21(18(17)14-27)16-7-4-3-5-8-16/h3-11,17-18,21,24H,12-14H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyGIKKEUUPEILEJL-BBTUJRGHSA-N
MW403.49 g/mol
LogP2.64
Rot. Bonds3

About [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 171386669) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID171386669
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CN(C(=O)c4ccc[nH]4)[C@H](c4ccccc4)[C@H]3C2)nn1C
InChIInChI=1S/C23H25N5O2/c1-15-11-20(25-26(15)2)22(29)27-12-17-13-28(23(30)19-9-6-10-24-19)21(18(17)14-27)16-7-4-3-5-8-16/h3-11,17-18,21,24H,12-14H2,1-2H3/t17-,18-,21+/m0/s1
InChIKeyGIKKEUUPEILEJL-BBTUJRGHSA-N
XLogP2.64
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171389257
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 171707120
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171909377
[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171912869
[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 171915609
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 74230503
[(3aR,4S,6aS)-4-phenyl-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopentylmethanone
CID 170504412
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 167743293
(1,5-dimethylpyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119578302

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (CID 171386669) is [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is Cc1cc(C(=O)N2C[C@H]3CN(C(=O)c4ccc[nH]4)[C@H](c4ccccc4)[C@H]3C2)nn1C.
What is the InChIKey of [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is GIKKEUUPEILEJL-BBTUJRGHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-15-11-20(25-26(15)2)22(29)27-12-17-13-28(23(30)19-9-6-10-24-19)21(18(17)14-27)16-7-4-3-5-8-16/h3-11,17-18,21,24H,12-14H2,1-2H3/t17-,18-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 403.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 171386669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).